GENERAL INFO
Title:
000064173
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/40244
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 26 Cl 2 N 5 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:
1 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1968.80248086
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
7.6386
-1.7091
3.0000
8.3827
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-67.7915
-168.5342
-152.3691
-3.6088
6.0172
-9.3755
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1968.80226838
Eh
Zero-point correction
0.432242
Eh
Thermal correction to Energy
0.455117
Eh
Thermal correction to Enthalpy
0.456062
Eh
Thermal correction to Gibbs Free Energy
0.377742
Eh
Sum of electronic and zero-point Energies
-1968.370026
Eh
Sum of electronic and thermal Energies
-1968.347151
Eh
Sum of electronic and thermal Enthalpies
-1968.346207
Eh
Sum of electronic and thermal Free Energies
-1968.424527
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-38.9952
8.1620
31.8912
34.7423
43.5188
79.1967
83.9672
84.7322
97.4536
123.9054
129.1716
137.0633
171.2996
202.7714
219.0852
237.2230
270.4152
293.9838
334.5928
358.8150
363.0154
370.5983
375.8272
399.8408
416.7273
420.2855
421.4119
441.7880
470.9342
472.3966
483.1169
497.2508
508.6483
551.2667
564.8236
575.2202
580.1308
587.6384
608.2211
613.5258
615.9364
628.1668
638.6021
662.7936
672.2321
720.4732
734.8226
741.5031
781.9635
793.5344
797.9385
827.3746
832.6482
869.7020
872.9833
876.4652
912.4083
915.1251
934.6605
952.4165
958.3318
967.5386
970.2071
972.7966
990.1142
993.4946
997.0463
1000.1021
1004.9652
1019.7645
1026.3114
1042.3488
1049.2192
1070.4946
1071.8583
1108.1177
1138.1462
1160.1113
1165.4676
1175.6709
1177.3848
1179.7826
1186.9131
1211.6426
1240.7191
1250.0114
1255.1852
1262.1093
1276.7881
1283.0727
1287.5290
1298.4942
1298.5223
1304.6726
1305.6447
1322.8883
1332.4001
1332.5869
1336.5878
1343.1078
1346.1155
1352.4573
1353.8890
1361.1132
1363.6638
1371.8661
1376.1420
1404.0872
1440.6138
1442.7326
1445.1794
1450.3479
1451.1328
1456.4770
1464.5547
1465.1717
1472.5195
1480.2869
1489.9478
1499.1683
1522.4689
1534.0084
1566.5014
1633.5792
2979.1437
3001.6262
3006.7887
3007.7188
3024.4888
3028.9090
3040.4400
3042.0179
3043.7200
3052.3012
3059.3966
3060.0271
3087.3027
3089.1917
3094.9467
3119.9967
3122.3622
3125.2190
3126.8192
3128.9599
3131.4101
3143.9254
3144.9902
3154.4958
3176.9159
3180.6926
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-10.4650
2.2290
2.7673
11.0518
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-57.3277
-162.2843
-158.2849
-7.1419
-9.2630
12.4054
Report data
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