WebMO Job Summary
401923: C2H4Br2, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry
C
2
H
4
Br
2
Symmetry
C2H
Basis
6-311+G(2d,p)
RB3LYP Energy
-5226.93840729 Hartree
ZPE
0.056678 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-5226.876424 Hartree
Enthalpy
-5226.875480 Hartree
Free Energy
-5226.912386 Hartree
C
v
16.130 cal/mol-K
Entropy
77.675 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (413095)
CPU time
362.2 sec
Geometry Sequence Energies
Step
Energy
0
-5226.93538118
1
-5226.93819634
2
-5226.93836966
3
-5226.93840729
4
-5226.93840729
5
-5226.93840729
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
28.38886
0.94695043996
b
0.57793
0.01927766975
c
0.57049
0.01902949807
Partial Charges
Atom
Symbol
Charge
1
C
-0.275119
2
Br
-0.053830
3
C
-0.275119
4
Br
-0.053830
5
H
0.164474
6
H
0.164474
7
H
0.164474
8
H
0.164474
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
AU
102.3577
4.5095
2
BU
179.1373
6.9995
3
AG
184.0837
0.0000
4
BU
563.8405
84.4748
5
AG
640.2403
0.0000
6
AU
760.4423
3.9124
7
BG
940.7730
0.0000
8
AG
1061.1353
0.0000
9
AU
1097.9334
3.1028
10
BU
1205.7738
58.8098
11
AG
1275.1773
0.0000
12
BG
1286.2433
0.0000
13
BU
1485.6301
7.8800
14
AG
1491.1717
0.0000
15
AG
3113.5358
0.0000
16
BU
3122.3565
3.3097
17
BG
3172.8692
0.0000
18
AU
3196.1932
0.0115
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ON THE SURVIVAL OF THE FITTEST - "STRONG REPRESENTATIVES FROM EACH PAST ERA THRIVE TODAY, SUCH AS PROGRAMMING IN THE THIRTY YEAR OLD LANGUAGE KNOWN AS FORTRAN, AND EVEN IN THE ANCIENT SCRIPT KNOWN AS DIRECT MACHINE CODE. SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE." -- ALAN KAY, SCI.AM. SEPTEMBER 1984