GENERAL INFO
Title:
000147910
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/80566
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 19 H 22 Cl 2 N 4 O 2
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:
-2025.15905642
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0202
-5.7822
-9.3866
11.0246
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-111.9491
-154.1715
-173.4999
-0.0860
-0.0868
-9.5173
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2025.15905991
Eh
Zero-point correction
0.382314
Eh
Thermal correction to Energy
0.409972
Eh
Thermal correction to Enthalpy
0.410916
Eh
Thermal correction to Gibbs Free Energy
0.318912
Eh
Sum of electronic and zero-point Energies
-2024.776745
Eh
Sum of electronic and thermal Energies
-2024.749088
Eh
Sum of electronic and thermal Enthalpies
-2024.748144
Eh
Sum of electronic and thermal Free Energies
-2024.840148
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.2780
9.6840
17.1569
25.4367
35.2252
49.4830
54.2018
63.8009
90.3802
92.2133
103.2726
126.0350
135.6789
148.4426
155.9835
166.8808
167.9593
168.1603
201.9381
226.8789
256.0098
266.6547
268.3448
303.2647
303.5785
329.8164
332.7770
368.3624
381.4153
407.8433
408.2848
438.3667
438.7887
444.8768
445.1727
471.1854
471.3439
478.9157
497.3270
510.0695
510.4336
549.6500
552.2563
578.4613
584.7750
659.9368
660.2315
676.9277
677.2045
707.2138
710.0866
736.1357
736.1626
759.2213
802.5867
802.7585
806.7199
814.9285
816.5545
835.3808
862.0966
873.5671
920.4337
925.5656
929.0483
930.4549
934.8398
935.2821
962.2745
1023.8782
1032.2573
1033.6034
1038.7665
1039.5281
1048.3057
1069.8210
1070.2725
1092.8996
1103.2133
1130.3124
1131.4595
1132.1533
1163.5894
1165.3216
1171.4405
1210.0066
1229.3998
1237.2858
1239.5274
1259.7422
1261.3897
1281.1500
1288.6617
1302.4535
1350.5472
1350.6463
1357.8275
1362.1374
1367.0730
1376.0702
1385.4997
1387.1330
1418.9517
1419.3474
1448.9841
1453.3591
1471.7514
1472.0182
1485.8805
1492.3628
1492.9333
1557.3058
1557.8927
1597.3411
1597.6945
1614.2455
1615.2786
1636.0798
1636.1930
2949.1693
2949.3321
2965.6982
2974.8982
2977.9941
3012.7381
3012.8116
3038.5478
3040.0465
3077.3090
3130.4893
3130.5269
3166.0062
3166.0533
3174.7406
3174.7576
3329.8701
3329.9486
3535.7493
3535.9118
3680.6047
3680.7884
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0036
6.1945
9.1201
11.0249
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-111.9498
-154.9263
-166.8249
0.0228
-0.0190
-8.2773
Report data
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