WebMO Job Summary
247: C8H8Ni, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N HF/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
8
H
8
Ni
Symmetry
C1
Basis
6-31G(d)
RHF Energy
-1813.86917295 Hartree
ZPE
0.136398 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1813.724546 Hartree
Enthalpy
-1813.723602 Hartree
Free Energy
-1813.766748 Hartree
C
v
31.967 cal/mol-K
Entropy
90.808 cal/mol-K
Dipole Moment
0.0010 Debye
Server
AGSIPC-DESKTOP.localdomain (283)
CPU time
905 sec
Geometry Sequence Energies
Step
Energy
0
-1813.86534328
1
-1813.86766501
2
-1813.86848321
3
-1813.86884787
4
-1813.86903125
5
-1813.86909941
6
-1813.86913145
7
-1813.86915632
8
-1813.86916861
9
-1813.86916976
10
-1813.86917295
11
-1813.86917295
12
-1813.86917295
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.75079
0.12511288726
b
1.37911
0.04600215793
c
1.37853
0.04598281122
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
18.3076
0.0000(0.0038)
2
A
168.9876
1.6514(0.0001)
3
A
169.3916
1.5357(0.0002)
4
A
249.4043
0.0001(29.9212)
5
A
397.1248
0.5587(37.6102)
6
A
397.2546
0.3352(51.0074)
7
A
399.7814
0.9156(15.0447)
8
A
451.3855
21.1919(0.5316)
9
A
451.5190
21.2447(0.5234)
10
A
559.1363
0.0069(15.5917)
11
A
606.7585
0.2202(0.0003)
12
A
729.1102
0.0001(0.0547)
13
A
730.6725
0.0062(9.5067)
14
A
732.4098
0.0045(9.0767)
15
A
817.0803
1.4730(0.0001)
16
A
818.6670
1.5216(0.0000)
17
A
910.0671
0.0001(26.4748)
18
A
918.2619
0.0002(0.0102)
19
A
919.4502
3.9178(0.0238)
20
A
921.8597
1.2739(0.0588)
21
A
927.3365
169.6116(0.0001)
22
A
1019.3937
0.0001(0.1038)
23
A
1028.1607
0.0428(9.5140)
24
A
1030.5473
0.0271(9.6295)
25
A
1038.3431
40.9793(0.0070)
26
A
1040.7457
41.3121(0.0109)
27
A
1072.6893
0.0002(7.0400)
28
A
1168.2471
0.0000(38.7716)
29
A
1209.6360
0.2939(0.0800)
30
A
1305.7631
0.0000(0.0003)
31
A
1306.7822
0.0000(0.0000)
32
A
1353.5797
75.9078(0.0000)
33
A
1366.0740
0.0000(87.4824)
34
A
1490.4671
0.0015(39.4308)
35
A
1491.6826
0.0599(1.1828)
36
A
1492.9195
0.0111(38.7977)
37
A
1494.4770
0.0162(0.4479)
38
A
3438.3676
0.0000(1.0002)
39
A
3442.0706
0.0001(249.5996)
40
A
3458.0193
0.0096(83.5262)
41
A
3458.2111
0.0579(81.3292)
42
A
3458.4438
1.9209(2.4371)
43
A
3458.6315
1.9374(0.3734)
44
A
3477.1579
0.2892(0.0015)
45
A
3477.3008
0.0000(386.0374)
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Raman Spectrum
Peak Width (cm
-1
)
Quote
ALL OUR THINKING ABOUT NATURE MUST NECESSARILY MOVE IN CIRCLES OR SPIRALS; FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS. -- TIMOTHY FERRIS, "GALAXIES"