WebMO Job Summary
378589: H2, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N PBE1PBE/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
H
2
Symmetry
D*H
Basis
6-31G(d)
RPBE1PBE Energy
-1.16388490889 Hartree
ZPE
0.010145 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1.151380 Hartree
Enthalpy
-1.150436 Hartree
Free Energy
-1.165229 Hartree
C
v
4.968 cal/mol-K
Entropy
31.135 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (389426)
CPU time
2.1 sec
Geometry Sequence Energies
Step
Energy
0
-1.16386215585
1
-1.16388490889
2
-1.16388490889
3
-1.16388490889
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
1815.3284911
60.55284056212
c
1815.3284911
60.55284056212
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
4452.9795
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
SCIENCE SANS CONSCIENCE N'EST QUE RUINE DE L'AME. -- RABELAIS