WebMO Job Summary
232: (BF)C3O3Ni, 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
BFNiO
3
Symmetry
C3V
Basis
6-31G(d)
RB3LYP Energy
-1972.92314298 Hartree
ZPE
0.029851 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1972.882662 Hartree
Enthalpy
-1972.881718 Hartree
Free Energy
-1972.930732 Hartree
C
v
33.265 cal/mol-K
Entropy
103.159 cal/mol-K
Dipole Moment
1.3022 Debye
Server
localhost (259)
CPU time
210.2 sec
Geometry Sequence Energies
Step
Energy
0
-1972.90096005
1
-1972.92001364
2
-1972.92276572
3
-1972.92312865
4
-1972.92314179
5
-1972.92314274
6
-1972.92314298
7
-1972.92314298
8
-1972.92314298
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.03558
0.03454323057
b
0.99743
0.03327068355
c
0.99743
0.03327068355
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
E
52.4472
0.0558
2
E
52.4476
0.0558
3
E
69.0893
0.0405
4
E
69.0895
0.0405
5
A1
76.1615
0.1225
6
E
250.7674
0.0888
7
E
250.7678
0.0888
8
A2
257.6181
0.0000
9
A1
404.7507
1.2082
10
A1
451.1538
0.8365
11
E
458.5112
24.8250
12
E
458.5113
24.8249
13
E
465.4465
13.3289
14
E
465.4466
13.3292
15
A1
473.8187
49.5203
16
E
475.6613
29.1173
17
E
475.6617
29.1177
18
A1
1475.5198
562.4934
19
E
2121.7975
945.9758
20
E
2121.7975
945.9703
21
A1
2176.4575
205.9040
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ON INDUCTION, OR "WHY DO YOU BELIEVE THE SUN WILL RISE TOMORROW?": ... THE FARMER WHO HAS FED THE CHICKEN EVERY DAY THROUGHOUT ITS LIFE AT LAST WRINGS ITS NECK INSTEAD, SHOWING THAT MORE REFINED VIEWS AS TO THE UNIFORMITY OF NATURE WOULD HAVE BEEN USEFUL TO THE CHICKEN. -- BERTRAND RUSSELL