WebMO Job Summary
379193: H2Se, Optimize + Vib Freq 12 proc + 10 - Gaussian
Raw Output
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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
Se
Symmetry
C2V
Basis
6-31G(d)
RB3LYP Energy
-2400.56747615 Hartree
ZPE
0.013520 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2400.551100 Hartree
Enthalpy
-2400.550155 Hartree
Free Energy
-2400.575071 Hartree
C
v
6.232 cal/mol-K
Entropy
52.439 cal/mol-K
Dipole Moment
0.8620 Debye
Server
batch (390377)
CPU time
75.8 sec
Geometry Sequence Energies
Step
Energy
0
-2400.55798434
1
-2400.56738860
2
-2400.56747615
3
-2400.56747615
4
-2400.56747615
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
235.31212
7.84916743970
b
224.64880
7.49347737094
c
114.92843
3.83359977655
Partial Charges
Atom
Symbol
Charge
1
Se
-0.277157
2
H
0.138578
3
H
0.138578
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A1
1117.5537
3.7085
2
A1
2398.9065
16.5938
3
B2
2418.3466
20.5719
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
A politician is a person who can make waves and then make you think he's the only one who can save the ship. -- Ivern Ball