GENERAL INFO
Title:
000064609
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39933
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 19 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:
-818.158655465
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.8229
-3.5868
0.1091
5.2432
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-131.9976
-136.4518
-128.6432
4.9792
0.5010
1.7669
JOB
|
Energies
Energy
Value
Units
SCF Done:
-818.158461992
Eh
Zero-point correction
0.322306
Eh
Thermal correction to Energy
0.338013
Eh
Thermal correction to Enthalpy
0.338957
Eh
Thermal correction to Gibbs Free Energy
0.278044
Eh
Sum of electronic and zero-point Energies
-817.836156
Eh
Sum of electronic and thermal Energies
-817.820449
Eh
Sum of electronic and thermal Enthalpies
-817.819505
Eh
Sum of electronic and thermal Free Energies
-817.880418
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-9.3415
37.8929
42.0291
53.1140
107.6014
131.2703
169.4660
197.0990
230.6470
256.0968
274.6327
295.6433
310.6256
351.2246
363.2194
399.4803
411.3129
425.1629
432.0482
442.6926
454.3595
485.1506
545.8277
573.4459
618.7220
630.0977
634.1948
671.4320
696.9056
710.0329
731.6811
756.6144
794.1260
799.3389
811.0550
863.5511
868.9164
872.4971
893.2886
905.2627
916.0616
916.8317
936.1456
949.7139
964.6328
979.8819
995.8565
1012.2815
1039.2292
1044.8513
1048.5776
1070.2113
1080.6791
1091.6572
1097.1496
1100.4307
1108.5712
1114.7466
1118.5634
1126.3155
1168.2968
1178.8222
1211.7884
1240.9611
1260.3017
1272.9549
1286.7766
1293.8678
1296.7835
1297.3373
1302.0682
1305.8463
1318.3364
1326.3875
1327.1396
1340.1818
1344.5109
1352.9248
1357.5750
1365.4937
1373.0045
1398.0479
1411.6199
1455.9902
1461.0100
1464.3779
1470.5870
1480.0961
1490.0841
1518.4975
1563.8401
1590.9806
2948.5964
2963.7180
2967.9929
2968.9758
2971.3723
2991.2655
2998.0968
3005.9944
3009.1945
3014.4496
3020.9095
3023.4471
3026.0716
3030.3010
3032.9795
3151.6141
3156.0050
3165.6459
3542.5426
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.0588
-4.2083
0.6518
5.2432
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-125.6287
-140.3385
-129.4182
1.8303
0.7938
3.0644
Report data
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