WebMO Job Summary
164: C3O3H3NNi, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
3
H
3
NNiO
3
Symmetry
C3V
Basis
6-31G(d)
RB3LYP Energy
-1904.77096179 Hartree
ZPE
0.062553 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1904.697504 Hartree
Enthalpy
-1904.696560 Hartree
Free Energy
-1904.745291 Hartree
C
v
34.439 cal/mol-K
Entropy
102.564 cal/mol-K
Dipole Moment
5.8273 Debye
Server
localhost (12836)
CPU time
252.7 sec
Geometry Sequence Energies
Step
Energy
0
-1904.50654772
1
-1904.55604147
2
-1904.64241497
3
-1904.75936352
4
-1904.77033858
5
-1904.77092590
6
-1904.77095395
7
-1904.77096010
8
-1904.77096122
9
-1904.77096174
10
-1904.77096179
11
-1904.77096179
12
-1904.77096179
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.36304
0.04546612043
b
1.36304
0.04546612043
c
1.10763
0.03694655988
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
E
60.4022
2.3757
2
E
60.4024
2.3756
3
A1
70.2552
1.0565
4
E
99.2644
7.7119
5
E
99.2661
7.7121
6
A2
112.1836
0.0000
7
A2
239.9811
0.0000
8
E
291.8226
5.9898
9
E
291.8227
5.9899
10
A1
344.6822
1.9544
11
A1
461.8160
0.1409
12
E
477.3255
45.1365
13
E
477.3258
45.1368
14
E
502.1066
6.1119
15
E
502.1067
6.1117
16
A1
504.3891
1.6236
17
E
600.1673
11.9023
18
E
600.1679
11.9021
19
A1
1278.0798
90.7443
20
E
1719.0786
22.3100
21
E
1719.0787
22.3096
22
E
2076.0477
1128.1418
23
E
2076.0477
1128.1579
24
A1
2152.9684
142.7484
25
A1
3473.2441
8.3433
26
E
3583.8890
24.0128
27
E
3583.8891
24.0125
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
AN OPTIMIST IS A GUY THAT HAS NEVER HAD MUCH EXPERIENCE (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS)