WebMO Job Summary
312: H4Bminus, 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
BH
4
(1-)
Symmetry
TD
Basis
6-31G(d)
RB3LYP Energy
-27.2471136353 Hartree
ZPE
0.034201 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-27.209983 Hartree
Enthalpy
-27.209039 Hartree
Free Energy
-27.230517 Hartree
C
v
7.111 cal/mol-K
Entropy
45.205 cal/mol-K
Dipole Moment
0.0000 Debye
Server
localhost (416)
CPU time
3.9 sec
Geometry Sequence Energies
Step
Energy
0
-27.2471136353
1
-27.2471136353
2
-27.2471136353
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
122.05026
4.07115845456
b
122.05026
4.07115845456
c
122.05026
4.07115845456
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
T2
1126.2947
45.5079
2
T2
1126.2947
45.5079
3
T2
1126.2947
45.5079
4
E
1240.7272
0.0000
5
E
1240.7272
0.0000
6
T2
2285.4580
506.9245
7
T2
2285.4580
506.9245
8
T2
2285.4580
506.9245
9
A1
2295.9458
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS