WebMO Job Summary
388: C2H2Cl2Ni, 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
2
H
2
Cl
2
Ni
Symmetry
C2
Basis
6-31G(d)
RB3LYP Energy
-2505.9364717 Hartree
ZPE
0.031581 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2505.897829 Hartree
Enthalpy
-2505.896884 Hartree
Free Energy
-2505.936750 Hartree
C
v
22.281 cal/mol-K
Entropy
83.905 cal/mol-K
Dipole Moment
3.4021 Debye
Server
localhost (8643)
CPU time
160.3 sec
Geometry Sequence Energies
Step
Energy
0
-2505.92473815
1
-2505.93234419
2
-2505.93589791
3
-2505.93629237
4
-2505.93637111
5
-2505.93640368
6
-2505.93642707
7
-2505.93644280
8
-2505.93645895
9
-2505.93646913
10
-2505.93647170
11
-2505.93647170
12
-2505.93647170
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.38249
0.14618413116
b
1.63712
0.05460844515
c
1.25928
0.04200505938
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
103.5562
0.3580
2
B
126.1083
6.3811
3
A
138.9855
7.0919
4
B
158.3467
6.0700
5
A
348.4002
4.9766
6
B
430.2808
56.6464
7
B
468.1853
58.7361
8
A
497.8267
7.7971
9
A
634.8198
1.6761
10
B
720.0183
88.7528
11
B
785.1574
27.6238
12
A
810.6059
0.1682
13
A
1855.5010
5.6050
14
B
3357.3516
80.6282
15
A
3427.2298
26.2571
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IT PROBABLY IS NOT POSSIBLE FOR A SCIENTIST TO INTERROGATE NATURE FROM A WHOLLY DISINTERESTED VIEWPOINT. EVEN IF HE HAS NO PARTICULAR AXE TO GRIND, HE IS LIKELY TO HAVE A DISTINCTIVE WAY OF VIEWING NATURE. -- JOHN LOSEE