GENERAL INFO
Title:
000106039
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86543
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 23 Cl 4 N 1 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:
-2819.74053575
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.5084
-0.1153
0.0360
1.5133
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-179.7039
-201.6435
-184.2016
1.6808
-0.7073
-2.0868
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2819.74052911
Eh
Zero-point correction
0.391288
Eh
Thermal correction to Energy
0.418048
Eh
Thermal correction to Enthalpy
0.418992
Eh
Thermal correction to Gibbs Free Energy
0.332624
Eh
Sum of electronic and zero-point Energies
-2819.349241
Eh
Sum of electronic and thermal Energies
-2819.322481
Eh
Sum of electronic and thermal Enthalpies
-2819.321537
Eh
Sum of electronic and thermal Free Energies
-2819.407905
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.0329
21.6579
32.4032
40.6493
59.6803
67.8259
85.1830
86.9491
107.4825
119.7330
141.6797
148.7721
160.6307
171.9852
194.0371
201.6307
204.7355
214.0048
215.3055
241.2378
242.1700
252.4127
257.6460
277.0566
288.4378
296.0761
313.3761
316.6096
326.5590
338.3628
341.4320
359.2611
372.5762
417.9759
448.7378
451.8478
481.2415
495.6047
513.1519
530.3064
590.3795
598.4934
602.7040
654.5671
691.1820
696.3224
717.0678
718.1871
741.0759
751.0284
760.8109
774.4542
784.9144
797.5351
805.8902
822.4635
831.3057
845.2661
878.9331
898.5204
916.2663
928.4299
956.1777
975.0292
986.9411
996.2958
1020.1833
1034.7399
1043.7188
1069.0275
1076.3506
1091.9314
1101.4032
1114.6370
1118.5620
1120.6507
1131.1388
1139.0631
1156.1055
1172.4132
1192.7330
1204.8313
1214.5624
1247.4426
1251.1189
1266.4612
1279.4162
1286.2816
1292.2841
1296.0776
1300.9869
1309.3470
1316.1344
1330.5252
1333.1443
1337.8228
1339.7619
1343.9675
1346.8784
1348.6194
1351.7658
1354.5562
1359.1572
1360.7726
1385.0354
1394.7048
1460.9138
1463.4337
1464.9668
1467.2684
1470.2645
1472.2153
1477.5228
1479.4067
1484.4925
1487.5662
1492.3918
1566.1814
1571.8657
1623.9942
1673.3752
2956.2772
2958.2986
2962.4489
2967.1814
2970.0210
2973.7967
2976.5109
2981.5968
2982.6860
2985.0868
3004.7471
3006.2854
3009.5867
3011.2594
3014.7140
3020.7394
3024.1052
3027.9039
3032.4974
3040.9490
3047.4847
3051.1739
3086.3089
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.5101
-0.0907
-0.0129
1.5129
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-177.9186
-201.9106
-184.0013
-1.4315
-0.8434
0.4144
Report data
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