WebMO Job Summary
513707: 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
C2
Basis
6-31G(d)
RB3LYP Energy
-508.551959542 Hartree
ZPE
0.017633 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-508.528940 Hartree
Enthalpy
-508.527996 Hartree
Free Energy
-508.562933 Hartree
C
v
17.960 cal/mol-K
Entropy
73.531 cal/mol-K
Dipole Moment
0.1236 Debye
Server
batch (526747)
CPU time
237.2 sec
Geometry Sequence Energies
Step
Energy
0
-508.538668958
1
-508.538426463
2
-508.544536727
3
-508.544997446
4
-508.545856426
5
-508.490114667
6
-508.549955350
7
-508.548343103
8
-508.542167259
9
-508.542602038
10
-508.550241494
11
-508.551232576
12
-508.551889025
13
-508.551951251
14
-508.551958508
15
-508.551959542
16
-508.551959542
17
-508.551959542
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.51318
0.18389988984
b
3.21703
0.10730857012
c
2.80588
0.09359408234
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
124.4171
0.1026
2
B
285.4534
1.3822
3
A
304.5543
0.4167
4
A
423.9353
0.0000
5
B
507.9257
1.7190
6
A
588.6279
2.5257
7
A
726.7901
0.4496
8
B
755.8991
59.4380
9
A
948.6401
106.2296
10
B
987.8583
116.9571
11
B
1034.8054
122.3613
12
A
1051.1513
16.4637
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
YOU KNOW YOU'VE SPOKEN TOO LONG WHEN THE AUDIENCE STOPS LOOKING AT THEIR WATCHES AND STARTS SHAKING THEM.