GENERAL INFO
Title:
000034495
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/21204
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 10 Br 1 N 1 O 1
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:
-491.673770185
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.1040
-4.7600
-1.6979
5.4742
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-82.3080
-74.2360
-82.2300
-9.5231
-4.8423
-3.0492
JOB
|
Energies
Energy
Value
Units
SCF Done:
-491.673764984
Eh
Zero-point correction
0.170140
Eh
Thermal correction to Energy
0.181877
Eh
Thermal correction to Enthalpy
0.182821
Eh
Thermal correction to Gibbs Free Energy
0.130039
Eh
Sum of electronic and zero-point Energies
-491.503625
Eh
Sum of electronic and thermal Energies
-491.491888
Eh
Sum of electronic and thermal Enthalpies
-491.490944
Eh
Sum of electronic and thermal Free Energies
-491.543726
Eh
IR spectrum
Selected frequency:
.... select ....
Base
32.0866
45.7420
81.4641
109.8142
155.6883
176.3147
198.2221
246.2130
293.7895
347.2242
393.3134
406.7283
493.6378
535.8827
557.3099
597.3288
613.5400
688.3269
693.6901
733.0997
766.4612
831.6031
859.8650
892.4659
908.0243
965.7210
986.5963
990.4681
1027.4806
1071.2465
1094.7780
1098.0035
1115.4054
1142.1626
1174.5843
1195.9468
1207.0233
1251.2145
1316.4071
1335.7365
1383.2218
1414.9677
1441.8397
1444.1435
1482.3652
1485.3132
1491.0327
1590.6750
1605.2980
1620.3985
2973.9772
3033.6457
3073.2708
3109.9366
3114.6166
3128.7261
3138.8572
3151.5475
3166.6445
3201.7809
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.4479
4.7424
1.2187
5.4743
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-78.0688
-73.2123
-81.0452
3.7783
2.6798
-2.2878
Report data
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