WebMO Job Summary
68: C2H6Cu, 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
2
H
6
Cu(1-)
Symmetry
D3H
Basis
6-31G(d)
RB3LYP Energy
-1720.09510904 Hartree
ZPE
0.068175 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1720.020861 Hartree
Enthalpy
-1720.019917 Hartree
Free Energy
-1720.054465 Hartree
C
v
18.588 cal/mol-K
Entropy
72.711 cal/mol-K
Dipole Moment
0.0000 Debye
Server
localhost (1206)
CPU time
43.7 sec
Geometry Sequence Energies
Step
Energy
0
-1720.02060326
1
-1720.04158813
2
-1720.07862210
3
-1720.09234635
4
-1720.09461392
5
-1720.09510099
6
-1720.09510733
7
-1720.09510904
8
-1720.09510904
9
-1720.09510904
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
81.94204
2.73329224313
b
4.08390
0.13622424084
c
4.08390
0.13622424084
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A1"
54.0947
0.0000
2
E'
117.1692
0.4207
3
E'
117.1704
0.4198
4
A1'
530.3034
0.0000
5
E"
561.0461
0.0000
6
E"
561.0467
0.0000
7
A2"
562.7180
32.6538
8
E'
717.3886
50.7015
9
E'
717.3886
50.6980
10
A2"
1261.2388
16.5764
11
A1'
1264.8177
0.0000
12
E"
1475.0146
0.0000
13
E"
1475.0147
0.0000
14
E'
1476.6610
8.4568
15
E'
1476.6610
8.4517
16
A2"
2904.3775
284.4547
17
A1'
2912.3296
0.0000
18
E'
2933.5397
159.3254
19
E'
2933.5398
159.2869
20
E"
2936.9389
0.0000
21
E"
2936.9390
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
The lyf so short, the craft so long to lerne. -- Chaucer