WebMO Job Summary
567386: 3. H4B(-1), Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity
Stoichiometry
BH
4
(1-)
Symmetry
TD
Basis
CC-pVTZ
RM062X Energy
-27.2385417972 Hartree
ZPE
0.033922 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-27.201677 Hartree
Enthalpy
-27.200733 Hartree
Free Energy
-27.222210 Hartree
C
v
7.241 cal/mol-K
Entropy
45.203 cal/mol-K
Dipole Moment
0.0000 Debye
Server
chem344 (2213918)
CPU time
71.3 sec
Geometry Sequence Energies
Step
Energy
0
-27.2163117662
1
-27.2368617157
2
-27.2385417972
3
-27.2385417972
4
-27.2385417972
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
123.65822
4.12479422681
b
123.65822
4.12479422681
c
123.65822
4.12479422681
Partial Charges
Atom
Symbol
Charge
1
B
-0.442430
2
H
-0.139393
3
H
-0.139393
4
H
-0.139393
5
H
-0.139393
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
T2
1087.5734
39.1049
2
T2
1087.5734
39.1049
3
T2
1087.5734
39.1049
4
E
1214.0368
0.0000
5
E
1214.0368
0.0000
6
T2
2295.4847
523.9267
7
T2
2295.4847
523.9267
8
T2
2295.4847
523.9267
9
A1
2312.6168
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
I WANT TO KNOW HOW GOD CREATED THE WORLD. I AM NOT INTERESTED IN THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT. I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS. -- ALBERT EINSTEIN