GENERAL INFO
Title:
000057496
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35904
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 8 Br 1 N 1 O 3
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:
-678.859037305
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.2174
-1.0203
2.0831
3.2089
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-99.3321
-88.2529
-99.3587
16.8543
4.1121
1.3680
JOB
|
Energies
Energy
Value
Units
SCF Done:
-678.859026601
Eh
Zero-point correction
0.161611
Eh
Thermal correction to Energy
0.175475
Eh
Thermal correction to Enthalpy
0.176419
Eh
Thermal correction to Gibbs Free Energy
0.117697
Eh
Sum of electronic and zero-point Energies
-678.697416
Eh
Sum of electronic and thermal Energies
-678.683551
Eh
Sum of electronic and thermal Enthalpies
-678.682607
Eh
Sum of electronic and thermal Free Energies
-678.741330
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.9890
41.3957
47.4626
65.6575
99.8449
145.9036
156.4987
205.1165
237.7254
255.8072
270.8874
338.1664
360.7489
390.7947
446.7202
518.1623
532.1349
554.5753
558.0782
597.8066
612.9230
655.1591
667.3819
685.6064
732.9933
815.9544
832.6631
862.3863
876.7691
885.3779
914.8147
943.9803
983.8945
993.7856
1043.7772
1054.2634
1116.4525
1175.0610
1184.1250
1202.0129
1227.6570
1239.9855
1268.6684
1295.3235
1322.1851
1385.8557
1408.4149
1422.8196
1452.4465
1453.7977
1469.4679
1598.1639
1627.5128
1663.6690
1686.6141
3000.1168
3009.2323
3100.8930
3144.8734
3151.5925
3167.2753
3175.4957
3582.0721
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.7102
1.8110
2.0231
3.2089
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-109.6988
-79.7259
-99.3385
10.1054
-7.0613
-3.0765
Report data
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