WebMO Job Summary
254191: H2Be, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
BeH
2
Symmetry
D*H
Basis
6-31G(d)
RB3LYP Energy
-15.9174689346 Hartree
ZPE
0.013259 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-15.901656 Hartree
Enthalpy
-15.900712 Hartree
Free Energy
-15.920567 Hartree
C
v
6.480 cal/mol-K
Entropy
41.788 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (259538)
CPU time
53.2 sec
Geometry Sequence Energies
Step
Energy
0
-15.9093600121
1
-15.9172393398
2
-15.9174689346
3
-15.9174689346
4
-15.9174689346
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
141.6879846
4.72620243835
c
141.6879846
4.72620243835
Partial Charges
Atom
Symbol
Charge
1
Be
0.054008
2
H
-0.027004
3
H
-0.027004
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
PIU
743.1326
257.7933
2
PIU
743.1326
257.7933
3
SGG
2051.3412
0.0000
4
SGU
2282.3250
223.7573
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE PROGRESS OF RIVERS TO THE SEA IS NOT AS RAPID AS THAT OF MAN TO ERROR. -- VOLTAIRE