WebMO Job Summary
485840: N2F4, 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
4
N
2
Symmetry
C2H
Basis
6-31G(d)
RB3LYP Energy
-508.551080908 Hartree
ZPE
0.017614 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-508.528014 Hartree
Enthalpy
-508.527069 Hartree
Free Energy
-508.562310 Hartree
C
v
18.033 cal/mol-K
Entropy
74.171 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (498871)
CPU time
84.3 sec
Geometry Sequence Energies
Step
Energy
0
-508.506238362
1
-508.544850852
2
-508.549860325
3
-508.550900425
4
-508.551050415
5
-508.551079001
6
-508.551080908
7
-508.551080908
8
-508.551080908
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.29502
0.17662285554
b
3.51687
0.11731015595
c
2.22922
0.07435877523
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
AU
105.2280
0.0132
2
AU
241.5328
1.6454
3
AG
352.0138
0.0000
4
BU
463.8624
5.7485
5
BG
500.1314
0.0000
6
BU
530.5272
2.9164
7
AG
599.3411
0.0000
8
AG
886.2169
0.0000
9
BG
953.8461
0.0000
10
AU
980.2198
274.5544
11
BU
1043.2655
148.2457
12
AG
1075.6141
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
OPTIMIST - A PESSIMIST WHO LACKS EXPERIENCE