WebMO Job Summary
125032: Triplet Methylene, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry
CH
2
(3)
Symmetry
C2V
Basis
6-311+G(2d,p)
UB3LYP Energy
-39.1666997813 Hartree
ZPE
0.017152 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-39.146686 Hartree
Enthalpy
-39.145741 Hartree
Free Energy
-39.167903 Hartree
C
v
6.279 cal/mol-K
Entropy
46.642 cal/mol-K
Dipole Moment
0.6581 Debye
Server
batch (127471)
CPU time
39.9 sec
Geometry Sequence Energies
Step
Energy
0
-39.1485311670
1
-39.1628344159
2
-39.1666691356
3
-39.1666997813
4
-39.1666997813
5
-39.1666997813
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1713.89307
57.16931911609
b
252.15661
8.41103914629
c
219.81615
7.33227751847
Partial Charges
Atom
Symbol
Charge
1
C
-0.268160
2
H
0.134080
3
H
0.134080
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A1
1058.2145
10.9637
2
A1
3115.9308
0.6312
3
B2
3354.7873
0.7552
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
FRICTION IS A DRAG, AND ENTROPY AIN'T WHAT IT USED TO BE.