GENERAL INFO
Title:
000146870
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87228
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 12 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:
-681.155930213
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.6424
2.4910
-0.2842
3.6426
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-88.3692
-94.7787
-98.0932
-17.8095
4.4051
-7.0564
JOB
|
Energies
Energy
Value
Units
SCF Done:
-681.155908777
Eh
Zero-point correction
0.203395
Eh
Thermal correction to Energy
0.219843
Eh
Thermal correction to Enthalpy
0.220788
Eh
Thermal correction to Gibbs Free Energy
0.156565
Eh
Sum of electronic and zero-point Energies
-680.952514
Eh
Sum of electronic and thermal Energies
-680.936065
Eh
Sum of electronic and thermal Enthalpies
-680.935121
Eh
Sum of electronic and thermal Free Energies
-680.999344
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.9634
40.1535
62.4249
65.6383
76.8364
90.3326
104.1049
124.2493
132.9257
181.2068
204.2864
237.7488
264.5194
271.7227
285.3225
337.0421
381.1380
398.9545
417.5576
455.2594
497.7223
543.5172
576.9168
597.7164
602.4978
643.0503
731.6203
738.1223
831.7203
840.9256
865.6255
899.6640
910.5228
939.5783
958.7004
959.7233
978.2100
1023.4387
1036.8660
1070.2502
1106.6575
1125.5446
1149.3400
1163.1046
1190.7982
1221.4111
1236.7106
1259.8309
1333.8413
1367.2463
1383.1980
1394.1003
1415.8761
1437.6295
1448.9414
1462.0228
1465.1331
1468.0503
1477.5842
1486.1183
1567.1062
1596.3694
1623.1947
2971.7622
2998.8517
3008.4386
3083.0073
3091.4168
3100.9433
3104.5575
3130.7928
3151.7971
3156.3518
3176.6108
3523.9530
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.9428
-3.0794
-0.1067
3.6426
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-93.9925
-85.7748
-99.5996
19.7229
-0.4439
-5.5928
Report data
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