WebMO Job Summary
401917: H4B(-1), Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry
BH
4
(1-)
Symmetry
TD
Basis
6-311+G(2d,p)
RB3LYP Energy
-27.2765539991 Hartree
ZPE
0.033320 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-27.240285 Hartree
Enthalpy
-27.239341 Hartree
Free Energy
-27.260832 Hartree
C
v
7.292 cal/mol-K
Entropy
45.232 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (413089)
CPU time
15.3 sec
Geometry Sequence Energies
Step
Energy
0
-27.2380677167
1
-27.2694880915
2
-27.2765458295
3
-27.2765539991
4
-27.2765539991
5
-27.2765539991
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
123.00379
4.10296479173
b
123.00379
4.10296479173
c
123.00379
4.10296479173
Partial Charges
Atom
Symbol
Charge
1
B
-0.207620
2
H
-0.198095
3
H
-0.198095
4
H
-0.198095
5
H
-0.198095
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
T2
1079.7018
40.6574
2
T2
1079.7018
40.6574
3
T2
1079.7018
40.6574
4
E
1193.1694
0.0000
5
E
1193.1694
0.0000
6
T2
2241.4446
572.5779
7
T2
2241.4446
572.5779
8
T2
2241.4446
572.5779
9
A1
2276.2172
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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