WebMO Job Summary
385903: CH4 D4h, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
CH
4
Symmetry
D4H
Basis
6-311+G(2d,p)
RB3LYP Energy
-40.3206597738 Hartree
ZPE
0.031574 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-40.286241 Hartree
Enthalpy
-40.285297 Hartree
Free Energy
-40.306699 Hartree
C
v
6.121 cal/mol-K
Entropy
45.046 cal/mol-K
Dipole Moment
0.0000 Debye
Server
class (387486)
CPU time
97.8 sec
Geometry Sequence Energies
Step
Energy (au)
0
-40.3196983509
1
-40.3206570326
2
-40.3206597738
3
-40.3206597738
4
-40.3206597738
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
211.15453
7.04335697464
b
211.15453
7.04335697464
c
105.57727
3.52167865410
Partial Charges
Atom
Symbol
Charge
1
C
-1.018051
2
H
0.254513
3
H
0.254513
4
H
0.254513
5
H
0.254513
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
B2U
-4343.4157
0.0000
2
A2U
-923.8419
664.8612
3
EU
-700.4841
375.7388
4
EU
-700.4841
375.7388
5
B2G
1279.3212
0.0000
6
A1G
2963.3204
0.0000
7
B1G
2980.5295
0.0000
8
EU
3318.1485
294.8759
9
EU
3318.1485
294.8759
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH