WebMO Job Summary
485836: NF3, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
F
3
N
Symmetry
C3V
Basis
6-31G(d)
RB3LYP Energy
-354.0713107 Hartree
ZPE
0.010321 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-354.057419 Hartree
Enthalpy
-354.056475 Hartree
Free Energy
-354.086106 Hartree
C
v
10.716 cal/mol-K
Entropy
62.363 cal/mol-K
Dipole Moment
0.0950 Debye
Server
batch (498867)
CPU time
38.8 sec
Geometry Sequence Energies
Step
Energy
0
-354.040885449
1
-354.067966846
2
-354.071214378
3
-354.071298118
4
-354.071310700
5
-354.071310700
6
-354.071310700
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
10.50859
0.35052883152
b
10.50859
0.35052883152
c
5.76099
0.19216594168
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
E
482.0038
0.5256
2
E
482.0048
0.5256
3
A1
643.9763
2.7520
4
E
929.9999
208.1716
5
E
930.0022
208.1725
6
A1
1062.3854
39.9198
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE SOLUTION TO A PROBLEM CHANGES THE PROBLEM. -- JOHN PEERS PAUL DICKSON'S "THE OFFICIAL RULES"