WebMO Job Summary
200572: BH4(-1), Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N MP2/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
BH
4
(1-)
Symmetry
TD
Basis
6-31G(d)
RHF Energy
-26.9650592139 Hartree
MP2 Energy
-27.066762317481 Hartree
ZPE
0.035375 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-27.028472 Hartree
Enthalpy
-27.027528 Hartree
Free Energy
-27.048981 Hartree
C
v
6.978 cal/mol-K
Entropy
45.152 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (202961)
CPU time
9 sec
Geometry Sequence Energies
Step
Energy
0
-26.9372083166
1
-26.9620032362
2
-26.9650592139
3
-26.9650592139
4
-26.9650592139
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
122.76817
4.09510535452
b
122.76817
4.09510535452
c
122.76817
4.09510535452
Partial Charges
Atom
Symbol
Charge
1
B
-0.034176
2
H
-0.241456
3
H
-0.241456
4
H
-0.241456
5
H
-0.241456
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
T2
1168.8137
52.7072
2
T2
1168.8137
52.7072
3
T2
1168.8137
52.7072
4
E
1270.2493
0.0000
5
E
1270.2493
0.0000
6
A1
2354.0831
0.0000
7
T2
2375.5980
478.1572
8
T2
2375.5980
478.1572
9
T2
2375.5980
478.1572
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
The chemist is a guest at the physicist's table and frequently dines well. -- Richard Bersohn