WebMO Job Summary
184: C6H4F2 para, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
6
H
4
F
2
Symmetry
D2H
Basis
6-31G(d)
RB3LYP Energy
-430.713867417 Hartree
ZPE
0.084373 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-430.623556 Hartree
Enthalpy
-430.622611 Hartree
Free Energy
-430.658319 Hartree
C
v
23.087 cal/mol-K
Entropy
75.153 cal/mol-K
Dipole Moment
0.0000 Debye
Server
localhost (434)
CPU time
64.4 sec
Geometry Sequence Energies
Step
Energy
0
-430.526561000
1
-430.664977177
2
-430.701432903
3
-430.713434635
4
-430.713825759
5
-430.713867417
6
-430.713867417
7
-430.713867417
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.64285
0.18822521546
b
1.41772
0.04729004890
c
1.13305
0.03779447981
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
B3U
161.7152
1.4517
2
B2U
346.4949
3.9899
3
B2G
379.9159
0.0000
4
AU
435.2379
0.0000
5
B3G
446.3275
0.0000
6
AG
455.4094
0.0000
7
B3U
518.7643
8.4220
8
B3G
648.2501
0.0000
9
B2G
688.9202
0.0000
10
B1U
749.9559
50.5177
11
B1G
812.7935
0.0000
12
B3U
842.8489
73.6859
13
AG
875.3757
0.0000
14
B2G
928.0909
0.0000
15
AU
946.0105
0.0000
16
B1U
1031.4710
1.4753
17
B2U
1114.1043
12.4663
18
AG
1170.1825
0.0000
19
B1U
1258.0113
165.9337
20
AG
1303.2250
0.0000
21
B3G
1309.6793
0.0000
22
B2U
1349.7358
0.4403
23
B2U
1456.3209
0.4677
24
B1U
1562.9288
232.9757
25
B3G
1663.0819
0.0000
26
AG
1672.8904
0.0000
27
B1U
3219.5700
7.8595
28
B3G
3221.6586
0.0000
29
B2U
3232.8023
3.2908
30
AG
3233.6056
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE WORLD OF CHEMICAL REACTIONS IS LIKE A STAGE, ON WHICH SCENE AFTER SCENE IS CEASELESSLY PLAYED. THE ACTORS ON IT ARE THE ELEMENTS. -- CLEMENS WINKLER BER. 30,13(1897) (DISCOVERER OF GERMANIUM, FEB 6, 1886)