GENERAL INFO
Title:
000109337
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85500
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 22 H 28 Cl 1 N 3 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:
-2101.19140506
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.0028
2.2526
-2.4398
7.7502
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-216.4600
-184.4771
-196.2342
-38.8708
-13.9630
2.6376
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2101.19143552
Eh
Zero-point correction
0.461370
Eh
Thermal correction to Energy
0.492887
Eh
Thermal correction to Enthalpy
0.493831
Eh
Thermal correction to Gibbs Free Energy
0.393937
Eh
Sum of electronic and zero-point Energies
-2100.730065
Eh
Sum of electronic and thermal Energies
-2100.698549
Eh
Sum of electronic and thermal Enthalpies
-2100.697604
Eh
Sum of electronic and thermal Free Energies
-2100.797499
Eh
IR spectrum
Selected frequency:
.... select ....
Base
10.3748
18.1995
20.4845
29.5383
37.9180
39.3251
45.2571
51.1473
61.3546
66.3307
79.7750
91.8957
98.8463
109.8827
136.4122
138.7348
159.9410
165.4554
179.3222
193.5057
212.5166
225.7425
233.1458
236.1235
243.1031
252.9825
256.1479
272.0455
296.3237
304.8634
334.6845
341.2307
345.2209
361.5092
369.6259
388.0596
402.5936
408.7929
414.9689
418.5807
432.6037
463.0341
465.2324
475.3418
480.9415
500.8504
506.3873
534.2239
541.3500
551.1009
618.7983
624.6470
686.5991
705.6513
714.4224
717.4883
759.8245
776.7420
814.9873
818.6878
818.8446
825.8956
835.8349
843.2379
847.2950
850.1010
856.7227
882.0008
906.6327
926.8466
939.1162
949.5074
958.2370
977.6938
979.0031
981.2447
987.8881
995.2689
999.2414
1005.9607
1032.1793
1036.0613
1041.9973
1042.9737
1044.1793
1052.4549
1058.4829
1073.4784
1084.3072
1087.8743
1093.3137
1113.9543
1127.0366
1134.8007
1139.9652
1156.3348
1156.7306
1182.4075
1186.6802
1203.9226
1211.8933
1229.7491
1256.7785
1264.0389
1268.6413
1285.4938
1295.4773
1296.0762
1311.3268
1319.2178
1325.2881
1336.6680
1354.7268
1364.0211
1369.7166
1380.7487
1385.5418
1387.3430
1397.7550
1409.1303
1421.7898
1423.0608
1438.1004
1445.1798
1461.4826
1461.6402
1462.8516
1467.3930
1474.6130
1477.2316
1481.5029
1483.0415
1488.3538
1489.4241
1500.1813
1538.0797
1572.8374
1579.6056
1599.7346
1604.3427
2836.9759
2842.7761
2859.7068
2961.2117
2987.8786
2989.9828
3009.7052
3012.4903
3013.4785
3022.3051
3024.9070
3034.1641
3038.8366
3040.2547
3066.3872
3073.8480
3087.0366
3090.1985
3102.8049
3141.6234
3143.1262
3147.3070
3150.0816
3156.6169
3166.7433
3173.1434
3177.3261
3190.5849
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.7611
-2.7041
2.6514
7.7495
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-217.6685
-178.3259
-197.7975
38.1202
14.1617
2.4695
Report data
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