WebMO Job Summary
485830: BF3, 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
BF
3
Symmetry
D3H
Basis
6-31G(d)
RB3LYP Energy
-324.55324012 Hartree
ZPE
0.012555 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-324.537187 Hartree
Enthalpy
-324.536243 Hartree
Free Energy
-324.565151 Hartree
C
v
10.082 cal/mol-K
Entropy
60.843 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (498861)
CPU time
24.6 sec
Geometry Sequence Energies
Step
Energy
0
-324.468347307
1
-324.523194752
2
-324.553176630
3
-324.553240120
4
-324.553240120
5
-324.553240120
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
10.21223
0.34064332599
b
10.21223
0.34064332599
c
5.10612
0.17032182978
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
E'
479.3692
10.8071
2
E'
479.3708
10.8051
3
A2"
684.8119
85.9414
4
A1'
889.2951
0.0000
5
E'
1489.1550
382.4207
6
E'
1489.1621
382.3797
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
SI MONUMENTUM REQUIRIS, CIRCUMSPICE -- FROM SIR CHRISTOPHER WREN'S TOMBSTONE