WebMO Job Summary
358: C3H5Cl2Ni, 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
5
Cl
2
Ni(1-)
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-2546.01455146 Hartree
ZPE
0.073417 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2545.933264 Hartree
Enthalpy
-2545.932320 Hartree
Free Energy
-2545.975032 Hartree
C
v
26.256 cal/mol-K
Entropy
89.894 cal/mol-K
Dipole Moment
6.1973 Debye
Server
localhost (4048)
CPU time
233.6 sec
Geometry Sequence Energies
Step
Energy
0
-2545.97535785
1
-2546.00135053
2
-2546.01033768
3
-2546.01355768
4
-2546.01440577
5
-2546.01451467
6
-2546.01454985
7
-2546.01455146
8
-2546.01455146
9
-2546.01455146
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.93677
0.06460369327
b
1.90457
0.06352961688
c
0.99607
0.03322531883
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
50.5462
0.0669
2
A'
138.9879
1.6353
3
A'
149.0976
0.1448
4
A"
178.2372
2.9445
5
A"
280.4680
38.6027
6
A'
297.5752
31.3645
7
A'
390.4616
1.1817
8
A"
431.7348
0.3221
9
A'
467.2449
0.5376
10
A'
579.7125
5.0303
11
A"
760.5746
6.0329
12
A'
802.8947
8.2912
13
A"
936.7236
4.0972
14
A"
953.0371
18.4417
15
A'
967.0926
0.6066
16
A'
981.5485
10.4565
17
A'
1062.3317
6.0206
18
A"
1220.8384
3.8074
19
A'
1257.4331
5.9748
20
A"
1446.1392
0.3784
21
A'
1544.6633
1.2723
22
A"
1553.8922
2.6425
23
A"
3105.2613
18.3381
24
A'
3110.7189
26.1159
25
A'
3135.4270
19.3271
26
A"
3211.0734
24.0908
27
A'
3212.7619
21.3339
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE DIFFERENCE BETWEEN A NOOSE AND A HALO IS ONLY 12 INCHES.