WebMO Job Summary
161: C3O3F3PNi, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
3
F
3
NiO
3
P
Symmetry
C3
Basis
6-31G(d)
RB3LYP Energy
-2489.1837805 Hartree
ZPE
0.034125 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2489.136345 Hartree
Enthalpy
-2489.135401 Hartree
Free Energy
-2489.191762 Hartree
C
v
42.178 cal/mol-K
Entropy
118.622 cal/mol-K
Dipole Moment
0.1546 Debye
Server
localhost (12414)
CPU time
916.7 sec
Geometry Sequence Energies
Step
Energy
0
-2489.18312682
1
-2489.18319267
2
-2489.18319995
3
-2489.18320244
4
-2489.18320743
5
-2489.18321267
6
-2489.18322295
7
-2489.18323798
8
-2489.18326742
9
-2489.18330129
10
-2489.18334542
11
-2489.18345119
12
-2489.18361110
13
-2489.18371815
14
-2489.18377868
15
-2489.18377993
16
-2489.18378050
17
-2489.18378050
18
-2489.18378050
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.87331
0.02913048600
b
0.58980
0.01967361033
c
0.58980
0.01967361033
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
16.0666
0.0000
2
E
55.6192
0.0330
3
E
55.6195
0.0330
4
E
70.5530
0.4664
5
E
70.5530
0.4663
6
A
72.6227
0.2722
7
E
174.5010
0.3757
8
E
174.5013
0.3756
9
A
251.3408
0.0000
10
A
253.7732
0.0091
11
E
313.3275
0.0465
12
E
313.3277
0.0465
13
E
368.0946
12.2439
14
E
368.0953
12.2445
15
A
445.0398
39.6749
16
A
463.8371
46.9747
17
E
471.7922
25.0213
18
E
471.7922
25.0207
19
E
479.3557
24.2833
20
E
479.3560
24.2843
21
A
492.5516
50.7357
22
A
877.5715
450.6155
23
E
899.3998
140.0129
24
E
899.4039
140.0187
25
E
2127.4582
916.0018
26
E
2127.4582
916.0140
27
A
2186.3090
250.0834
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
GETTING A SIMPLE ANSWER FROM A PROFESSOR IS LIKE GETTING A THIMBLE OF WATER FROM A FIRE HYDRANT. -- PROF. LEN SHAPIRO, NDSU