WebMO Job Summary
70: CH3Cu, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
CH
3
Cu
Symmetry
C3V
Basis
6-31G(d)
RB3LYP Energy
-1680.12827666 Hartree
ZPE
0.035138 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1680.089924 Hartree
Enthalpy
-1680.088980 Hartree
Free Energy
-1680.116598 Hartree
C
v
8.880 cal/mol-K
Entropy
58.126 cal/mol-K
Dipole Moment
1.4495 Debye
Server
localhost (1283)
CPU time
23.8 sec
Geometry Sequence Energies
Step
Energy
0
-1680.12278678
1
-1680.12804856
2
-1680.12823884
3
-1680.12827527
4
-1680.12827666
5
-1680.12827666
6
-1680.12827666
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
158.72390
5.29445940898
b
11.30256
0.37701281998
c
11.30256
0.37701281998
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A1
667.3224
12.8223
2
E
693.9527
66.8015
3
E
693.9529
66.8028
4
A1
1268.7567
59.5369
5
E
1448.3481
0.2987
6
E
1448.3482
0.2986
7
A1
3021.5215
17.2249
8
E
3090.8113
7.5935
9
E
3090.8114
7.5922
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
GOD GAVE US TWO ENDS... ONE TO SIT ON... AND THE OTHER TO THINK WITH... YOUR SUCCESS DEPENDS UPON WHICH END YOU USE THE MOST... IT'S A CASE OF HEADS YOU WIN TAILS YOU LOSE. SOURCE UNKNOWN(IT'S JUST AS WELL.)