GENERAL INFO
Title:
000063965
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/40307
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 15 Br 2 Cl 1 N 2 O 3 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:
-1913.34067882
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.4536
-5.4296
2.3115
8.0353
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-162.6489
-209.4634
-186.6211
-15.0301
-1.6667
-14.2724
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1913.34062386
Eh
Zero-point correction
0.291430
Eh
Thermal correction to Energy
0.318869
Eh
Thermal correction to Enthalpy
0.319813
Eh
Thermal correction to Gibbs Free Energy
0.227935
Eh
Sum of electronic and zero-point Energies
-1913.049194
Eh
Sum of electronic and thermal Energies
-1913.021755
Eh
Sum of electronic and thermal Enthalpies
-1913.020811
Eh
Sum of electronic and thermal Free Energies
-1913.112689
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.9665
17.5647
22.2435
28.6661
29.0213
52.4611
56.2380
62.1588
74.0147
78.3367
98.5442
110.9283
114.8264
124.8811
154.2972
175.2612
183.7983
185.1446
188.7300
204.7566
229.1993
241.5235
245.2851
257.9256
270.0458
292.0026
307.9675
313.1844
354.7298
364.1516
369.0541
399.7143
418.2385
455.9627
460.5548
487.0038
509.6574
520.1287
529.4720
556.0996
565.8555
575.2838
585.2022
626.7475
654.8497
695.4594
710.7966
713.4316
722.9323
744.9880
763.2840
767.8192
795.6919
802.2808
828.6643
846.7638
867.1747
880.3731
890.0724
899.1287
905.1582
927.9990
929.2109
954.7416
992.4703
1007.8234
1026.7540
1034.9646
1038.8563
1057.6166
1066.7970
1077.1510
1101.9652
1109.8029
1126.7133
1155.7900
1161.7295
1174.7920
1215.2461
1220.0782
1231.3869
1237.8467
1261.9885
1279.5470
1295.9225
1312.6145
1334.3957
1370.4407
1372.6039
1388.1382
1389.0830
1406.9120
1410.9577
1425.3380
1429.0810
1464.9093
1477.0358
1477.3020
1487.8487
1522.5773
1531.0203
1578.5165
1581.0883
1598.8105
1619.8735
2981.3922
3008.3607
3034.6600
3058.8607
3084.8391
3084.9227
3086.0631
3131.1640
3143.0626
3152.1468
3167.5056
3177.0286
3179.8202
3180.9134
3186.7530
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.0360
-4.4319
-2.9137
8.0352
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-151.7435
-211.9857
-181.1978
19.1793
2.7802
7.5432
Report data
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