GENERAL INFO
Title:
000292242
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/181258
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C14H14Br2O2
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-718.167933973
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.5210
-0.0026
0.0000
4.5210
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-126.9775
-112.5684
-130.9016
0.0090
0.0101
19.4528
JOB
|
Energies
Energy
Value
Units
SCF Done:
-718.168005025
Eh
Zero-point correction
0.243554
Eh
Thermal correction to Energy
0.262023
Eh
Thermal correction to Enthalpy
0.262967
Eh
Thermal correction to Gibbs Free Energy
0.194225
Eh
Sum of electronic and zero-point Energies
-717.924451
Eh
Sum of electronic and thermal Energies
-717.905982
Eh
Sum of electronic and thermal Enthalpies
-717.905038
Eh
Sum of electronic and thermal Free Energies
-717.973780
Eh
IR spectrum
Selected frequency:
.... select ....
Base
34.1758
40.1735
45.2899
66.6282
71.2180
89.1229
101.6445
125.3778
130.3247
144.7150
147.4047
149.7733
224.2131
239.6013
279.3211
310.4935
316.0042
330.6172
334.9357
396.4117
442.2717
449.1092
464.7928
493.1909
505.0423
549.4103
584.9643
605.6442
628.1576
652.6562
701.6990
733.3956
752.3600
789.7113
830.8693
841.2192
898.1378
901.4035
909.8528
936.2883
939.7253
979.9696
1000.4094
1013.4410
1032.5230
1078.7393
1103.6953
1110.4551
1110.7359
1133.5674
1146.1964
1148.5032
1149.9826
1174.3709
1194.8799
1218.4857
1222.6575
1274.8445
1283.5003
1334.5151
1390.6909
1413.9320
1426.2448
1427.8489
1436.5725
1443.5066
1446.5081
1457.9457
1458.0149
1460.8949
1474.2279
1475.4542
1502.0949
1572.8228
1579.6197
1622.1939
2963.0702
2963.3563
3053.0149
3053.1472
3081.9297
3083.8260
3123.6651
3123.7215
3134.5625
3150.1330
3165.2064
3173.7434
3174.3654
3176.7981
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.5211
0.0000
0.0000
4.5211
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-116.8947
-125.9745
-117.4971
0.0000
0.0001
21.0831
Report data
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