GENERAL INFO
Title:
000059381
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37744
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 30 Cl 1 N 3 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:
-1402.07466328
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.9617
1.0315
-2.0393
2.4794
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-134.0820
-142.9015
-152.9094
-6.9268
-2.2076
8.6086
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1402.07453665
Eh
Zero-point correction
0.451970
Eh
Thermal correction to Energy
0.478224
Eh
Thermal correction to Enthalpy
0.479168
Eh
Thermal correction to Gibbs Free Energy
0.391624
Eh
Sum of electronic and zero-point Energies
-1401.622567
Eh
Sum of electronic and thermal Energies
-1401.596313
Eh
Sum of electronic and thermal Enthalpies
-1401.595368
Eh
Sum of electronic and thermal Free Energies
-1401.682912
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-7.7239
5.7201
17.8364
28.0656
37.4838
52.1102
64.1398
66.5552
70.2660
76.1442
81.3446
85.5654
137.9064
148.9300
158.9985
169.6495
186.7344
202.3327
206.9492
215.3310
222.2682
230.9374
253.0343
264.1971
280.4512
301.7053
311.4871
313.0712
333.1387
349.9331
385.3163
397.5725
409.5394
444.9210
463.3997
476.3513
505.5582
511.1745
523.5337
532.7259
591.3209
606.2332
651.0742
704.8425
740.9426
747.4719
760.9263
771.6039
775.2621
794.6640
796.5328
802.6766
837.8106
860.3664
875.7380
892.7977
904.3292
916.4840
939.3228
968.4595
969.2304
986.3641
992.1788
1035.9533
1047.3536
1050.7432
1051.8445
1073.9453
1077.4855
1082.1700
1084.4848
1092.2668
1100.4515
1118.3043
1132.1592
1140.9613
1159.0283
1174.0054
1184.1391
1203.2793
1210.3838
1234.3974
1244.7653
1260.5537
1267.9452
1277.9810
1286.0834
1289.5954
1291.2683
1296.5371
1313.9223
1331.9399
1358.5391
1360.2477
1362.6609
1370.7561
1372.2283
1383.7424
1385.8388
1389.3068
1393.5514
1394.7413
1414.8975
1446.4542
1450.9740
1456.9724
1461.7467
1464.6543
1465.5298
1467.1581
1469.9312
1474.0807
1475.7326
1478.4763
1479.1280
1482.4828
1486.3817
1488.1533
1488.6848
1490.7371
1571.1743
1607.3777
1641.5238
2795.5070
2840.2586
2847.7004
2857.5219
2876.4781
2880.3966
2973.0717
2978.5431
2980.4211
2982.8607
2987.7206
3019.4134
3019.8797
3030.8217
3032.9394
3036.7553
3043.7344
3062.3081
3062.9394
3071.8737
3074.0223
3075.1562
3077.4481
3086.6083
3089.8632
3090.8329
3135.7007
3156.6822
3178.5090
3489.1627
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.0615
-0.7470
2.1129
2.4797
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-135.0139
-140.1395
-154.8347
7.6111
0.4265
7.0874
Report data
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