GENERAL INFO
Title:
000054390
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/34824
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 24 Cl 1 N 3 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:
-1549.76977635
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.2487
2.4248
-5.0077
8.3668
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-168.1655
-149.8212
-157.2032
2.4669
-0.4770
8.4459
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1549.76973377
Eh
Zero-point correction
0.403745
Eh
Thermal correction to Energy
0.429203
Eh
Thermal correction to Enthalpy
0.430147
Eh
Thermal correction to Gibbs Free Energy
0.343861
Eh
Sum of electronic and zero-point Energies
-1549.365989
Eh
Sum of electronic and thermal Energies
-1549.340531
Eh
Sum of electronic and thermal Enthalpies
-1549.339587
Eh
Sum of electronic and thermal Free Energies
-1549.425872
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-7.7747
12.9102
16.7788
22.2021
30.8298
41.1720
55.2721
57.7745
64.3353
77.6325
86.3091
98.1779
113.4828
139.4085
175.0962
187.6431
201.8308
215.7730
238.4550
244.1968
255.1269
266.3438
279.3433
305.9394
325.6556
343.1041
354.7832
370.8930
384.8563
405.8516
418.7527
429.1459
442.0545
469.5565
488.4026
504.0031
548.9719
558.2807
589.2042
593.8296
613.5341
634.7905
660.0353
691.3246
700.1771
707.8198
713.7016
731.0092
766.9291
786.6087
797.1585
819.2479
839.5315
858.1007
864.0429
881.8214
911.1017
932.6943
939.6573
964.1171
983.8534
986.8472
989.2604
997.5611
1002.9461
1018.6823
1020.7088
1034.6184
1035.3621
1046.9482
1060.9503
1067.8776
1076.2793
1081.9499
1086.3908
1090.1909
1100.8947
1139.2252
1153.7085
1169.1136
1172.9410
1175.3684
1186.3517
1190.7327
1235.4673
1246.6697
1252.5950
1268.0243
1273.0198
1285.5815
1302.0597
1319.5671
1320.5297
1333.5526
1366.5245
1370.6687
1373.6123
1377.3446
1380.3622
1418.0068
1421.8410
1431.2796
1442.8974
1448.2716
1458.6749
1462.2862
1464.0752
1468.0149
1469.0338
1475.4884
1479.4660
1479.8356
1486.1539
1494.9884
1561.9299
1576.5351
1587.4435
1602.4249
1605.5620
1608.8888
2856.1983
2864.8982
2877.5572
2958.5977
3000.8922
3013.2285
3017.0450
3019.8873
3034.0624
3068.5708
3077.5859
3085.6619
3087.8357
3093.3513
3124.3357
3135.0307
3140.2255
3148.5310
3155.4645
3156.4926
3166.7010
3170.0528
3175.0844
3551.9654
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.2982
-1.5026
5.2996
8.3672
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-165.6525
-148.8131
-158.7947
-0.3896
0.8700
8.3420
Report data
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