WebMO Job Summary
395517: H2, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ EmpiricalDispersion=GD3BJ
Method
B3LYP
Stoichiometry
H
2
Symmetry
D*H
Basis
6-311+G(2d,p)
RB3LYP Energy
-1.17971186825 Hartree
ZPE
0.010061 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1.167291 Hartree
Enthalpy
-1.166346 Hartree
Free Energy
-1.181142 Hartree
C
v
4.968 cal/mol-K
Entropy
31.139 cal/mol-K
Dipole Moment
0.0000 Debye
Server
class (397090)
CPU time
67.5 sec
Geometry Sequence Energies
Step
Energy (au)
0
-1.17970490839
1
-1.17971186825
2
-1.17971186825
3
-1.17971186825
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
1811.2926440
60.41821919349
c
1811.2926440
60.41821919349
Partial Charges
Atom
Symbol
Charge
1
H
-0.000000
2
H
-0.000000
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
SGG
4416.2209
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
YOU CAN LEAD A BOY TO COLLEGE.... BUT YOU CANNOT MAKE HIM THINK.... ELBERT HUBBARD