WebMO Job Summary
254279: H2, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
H
2
Symmetry
D*H
Basis
6-31G(d)
RB3LYP Energy
-1.17548235778 Hartree
ZPE
0.010138 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1.162984 Hartree
Enthalpy
-1.162040 Hartree
Free Energy
-1.176832 Hartree
C
v
4.968 cal/mol-K
Entropy
31.133 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (259626)
CPU time
2.7 sec
Geometry Sequence Energies
Step
Energy
0
-1.16646206791
1
-1.17543732206
2
-1.17548235778
3
-1.17548235778
4
-1.17548235778
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
1816.7112993
60.59896607873
c
1816.7112993
60.59896607873
Partial Charges
Atom
Symbol
Charge
1
H
0.000000
2
H
0.000000
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
SGG
4450.0512
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
TO DRY ONE'S EYES AND LAUGH AT A FALL AND BAFFLED, GET UP AND BEGIN AGAIN. R. BROWNING