GENERAL INFO
Title:
000063692
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/40484
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 15 Br 1 N 2 O 2
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:
-1043.13944697
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.8465
1.3022
-0.3322
2.2838
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-169.8935
-143.8963
-149.6907
-11.6532
0.7017
-0.1298
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1043.13950367
Eh
Zero-point correction
0.301160
Eh
Thermal correction to Energy
0.321598
Eh
Thermal correction to Enthalpy
0.322542
Eh
Thermal correction to Gibbs Free Energy
0.247728
Eh
Sum of electronic and zero-point Energies
-1042.838344
Eh
Sum of electronic and thermal Energies
-1042.817906
Eh
Sum of electronic and thermal Enthalpies
-1042.816962
Eh
Sum of electronic and thermal Free Energies
-1042.891776
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.4805
20.4678
21.4438
37.8492
70.9053
81.9579
96.2257
130.3622
158.6496
181.6491
191.1397
198.5236
212.6236
231.0363
257.0291
287.1365
342.0410
344.9672
361.2928
395.8723
402.7556
425.0492
432.0359
457.0071
473.2999
489.4044
510.1738
522.4227
529.4459
543.7740
586.2880
589.9267
597.7076
633.3451
650.9337
674.3691
692.4133
717.4858
751.3716
765.8956
774.4937
784.7677
795.8402
806.5180
810.5320
831.7425
850.4666
889.6962
891.0261
894.5186
904.6659
907.3250
921.7869
953.6878
957.2477
968.7355
980.8891
995.8483
1004.2777
1013.7684
1029.3288
1059.0071
1075.4611
1097.0439
1134.0505
1148.4214
1160.5109
1164.9655
1169.4682
1194.7135
1209.4457
1227.7937
1240.3419
1245.2544
1256.3103
1271.0074
1281.3859
1329.7597
1342.7818
1366.2782
1374.4350
1375.6604
1399.1339
1399.6853
1406.7160
1430.5316
1436.8500
1450.7581
1455.6884
1457.1209
1475.2916
1506.5477
1552.6647
1562.9091
1573.1256
1590.6614
1609.3052
1619.0900
1638.8322
2974.5895
3031.8200
3050.2066
3102.2951
3134.3435
3136.3534
3136.8008
3150.6787
3151.8214
3152.7300
3158.2706
3165.8976
3168.0748
3172.2255
3175.8606
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.8858
-1.1806
0.5172
2.2842
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-166.4236
-143.1812
-149.4517
9.1441
-1.6342
-1.1567
Report data
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