GENERAL INFO
Title:
000063829
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/40461
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 26 H 21 Br 2 N 3 O 1 S 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:
-1665.94771708
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.0821
2.6265
0.5876
4.0919
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-217.4787
-206.3255
-206.9050
2.6246
-6.2241
-8.5428
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1665.94769733
Eh
Zero-point correction
0.403342
Eh
Thermal correction to Energy
0.432455
Eh
Thermal correction to Enthalpy
0.433399
Eh
Thermal correction to Gibbs Free Energy
0.340453
Eh
Sum of electronic and zero-point Energies
-1665.544355
Eh
Sum of electronic and thermal Energies
-1665.515243
Eh
Sum of electronic and thermal Enthalpies
-1665.514298
Eh
Sum of electronic and thermal Free Energies
-1665.607245
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-11.1860
16.5985
21.9245
26.1076
31.5824
43.8864
52.2976
57.4938
84.2613
90.0502
99.2529
101.9170
113.5605
128.3692
138.3943
157.2763
171.4804
184.3516
188.5559
193.6799
210.8908
220.1895
228.4560
255.4146
262.3972
279.2246
297.4097
316.4676
347.6748
356.1429
364.5290
365.6288
376.8966
393.6465
400.9716
426.7227
429.9256
464.8552
484.8432
485.7506
504.7454
509.3527
535.7143
544.7985
562.8988
573.0722
597.1522
612.4655
619.7146
629.2362
645.4862
679.8841
684.0953
698.8609
700.6600
707.1837
715.6254
735.6206
759.0877
768.8398
774.0650
793.9114
801.0386
839.3956
843.4079
856.3151
866.9879
884.3275
887.3326
900.7098
922.1519
926.7892
931.9145
946.6972
950.4873
959.3865
969.4568
979.7274
987.9102
989.9687
992.0604
1000.9274
1014.6815
1027.6387
1033.0993
1065.9511
1076.0931
1082.9564
1101.9712
1114.1764
1120.0444
1132.0739
1137.1861
1169.7728
1172.9647
1175.4651
1192.1764
1195.9364
1216.2444
1228.7133
1234.8172
1256.9438
1274.1174
1284.1834
1301.5475
1317.8787
1318.9365
1335.2809
1347.5640
1360.8257
1374.6357
1376.0170
1377.3080
1381.9633
1390.2064
1401.3190
1416.7313
1430.4927
1431.1156
1444.8726
1457.3759
1460.4711
1474.2811
1481.4942
1482.2398
1489.7992
1528.4128
1538.5593
1549.0427
1566.8954
1580.7338
1586.3560
1604.1593
1609.8118
1613.8457
2962.2311
2967.8088
2975.3164
3002.6124
3022.7663
3058.6633
3061.4117
3069.3230
3097.3254
3100.0657
3130.8840
3137.6995
3138.4717
3149.1076
3151.7817
3158.1574
3165.2037
3171.0556
3175.5580
3176.1350
3179.2147
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.5575
1.7868
-0.9455
4.0917
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-212.0369
-206.0393
-205.6690
3.8440
-2.8568
9.8071
Report data
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