WebMO Job Summary
456324: SF6, 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
F
6
S
Symmetry
OH
Basis
6-31G(d)
RB3LYP Energy
-997.106811695 Hartree
ZPE
0.020418 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-997.080574 Hartree
Enthalpy
-997.079630 Hartree
Free Energy
-997.113337 Hartree
C
v
22.072 cal/mol-K
Entropy
70.941 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (467513)
CPU time
111 sec
Geometry Sequence Energies
Step
Energy
0
-997.045763257
1
-997.086964877
2
-997.106805151
3
-997.106811694
4
-997.106811695
5
-997.106811695
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.59658
0.08661258583
b
2.59658
0.08661258583
c
2.59658
0.08661258583
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
T2U
315.8098
0.0000
2
T2U
315.8098
0.0000
3
T2U
315.8098
0.0000
4
T2G
473.9009
0.0000
5
T2G
473.9009
0.0000
6
T2G
473.9009
0.0000
7
T1U
558.2206
25.2887
8
T1U
558.2206
25.2887
9
T1U
558.2206
25.2887
10
EG
647.9278
0.0000
11
EG
647.9278
0.0000
12
A1G
730.5226
0.0000
13
T1U
964.0753
364.4974
14
T1U
964.0753
364.4974
15
T1U
964.0753
364.4974
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE RED LIGHT IS ALWAYS LONGER THAN THE GREEN LIGHT. -- PETER'S THEORY OF RELATIVITY