WebMO Job Summary
672897: H2 UW-Bootcamp hydrogen, 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 Geom=Connectivity
Stoichiometry
H
2
Symmetry
D*H
Basis
6-311+G(2d,p)
RB3LYP Energy
-1.17957100957 Hartree
ZPE
0.010059 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1.167151 Hartree
Enthalpy
-1.166207 Hartree
Free Energy
-1.181003 Hartree
C
v
4.968 cal/mol-K
Entropy
31.141 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (686234)
CPU time
52.3 sec
Geometry Sequence Energies
Step
Energy
0
-1.17044843468
1
-1.17950779939
2
-1.17957100957
3
-1.17957100957
4
-1.17957100957
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
1809.7033127
60.36520480779
c
1809.7033127
60.36520480779
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
SGG
4415.5009
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THERE ARE TWO THINGS THAT EVERYBODY THINKS THEY CAN DO BETTER THAN ANYONE ELSE - PUNCH THE FIRE, AND EDIT A DAILY PAPER. -- UNCLE ESEK, "CENTURY MAGAZINE", 1885