GENERAL INFO
Title:
000058269
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35472
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 13 Br 1 N 2 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:
-814.548767795
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.1603
0.1671
-1.1538
3.3685
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-75.9094
-131.2832
-127.3586
17.5320
8.2646
1.2238
JOB
|
Energies
Energy
Value
Units
SCF Done:
-814.548829838
Eh
Zero-point correction
0.248486
Eh
Thermal correction to Energy
0.266723
Eh
Thermal correction to Enthalpy
0.267667
Eh
Thermal correction to Gibbs Free Energy
0.200022
Eh
Sum of electronic and zero-point Energies
-814.300344
Eh
Sum of electronic and thermal Energies
-814.282107
Eh
Sum of electronic and thermal Enthalpies
-814.281163
Eh
Sum of electronic and thermal Free Energies
-814.348808
Eh
IR spectrum
Selected frequency:
.... select ....
Base
33.9266
34.5089
50.5360
66.8678
80.7364
103.6842
112.8735
116.6650
143.4081
185.8021
198.3355
211.7458
213.3609
224.7739
258.3303
281.0341
350.9926
358.5678
381.1278
410.0040
428.0473
444.6742
465.3108
495.9619
531.8453
548.2871
597.7502
623.3888
624.1388
655.9640
715.3220
723.8381
750.7604
756.6533
780.5483
828.4439
846.8384
870.4772
891.1239
899.5094
917.6114
950.0795
967.2357
979.4679
994.9796
1001.2138
1030.0022
1058.4531
1077.7840
1088.7793
1095.1070
1114.6305
1144.5914
1164.1488
1182.1535
1191.6770
1228.7639
1234.1719
1241.9528
1292.2348
1328.9582
1364.7198
1381.8967
1391.4586
1418.0862
1436.8139
1440.5205
1445.3567
1455.1116
1458.3933
1470.9576
1479.4386
1485.3279
1511.2072
1567.1112
1592.9865
1600.9550
1615.4546
1630.0300
1649.5859
2961.2713
2969.1582
2997.0604
3034.8556
3045.6051
3091.8490
3115.0614
3128.3646
3139.1051
3140.7564
3150.7463
3156.5715
3166.8379
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.1430
-0.4633
-1.1199
3.3685
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-83.5478
-125.7191
-128.6776
25.3505
1.2045
2.6280
Report data
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