GENERAL INFO
Title:
000289953
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/182974
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C25H28ClN3O2
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:
-1742.50256529
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.8193
2.1620
-0.8318
2.9455
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-189.2941
-185.7632
-184.0626
0.7776
-6.7885
-2.9686
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1742.50224967
Eh
Zero-point correction
0.482610
Eh
Thermal correction to Energy
0.508774
Eh
Thermal correction to Enthalpy
0.509719
Eh
Thermal correction to Gibbs Free Energy
0.425618
Eh
Sum of electronic and zero-point Energies
-1742.019640
Eh
Sum of electronic and thermal Energies
-1741.993475
Eh
Sum of electronic and thermal Enthalpies
-1741.992531
Eh
Sum of electronic and thermal Free Energies
-1742.076632
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-34.6166
-10.7211
23.4060
30.0845
40.1908
42.7133
58.0635
63.0984
77.0502
85.4937
94.9633
105.3641
126.5236
135.1440
150.2793
169.0171
203.5163
208.9513
217.1561
224.7461
240.4316
266.7046
294.2133
305.9382
318.1030
331.5620
353.6740
365.8987
393.0858
405.2432
407.6228
428.8645
434.5485
452.1614
464.4546
470.8862
501.6782
534.5119
554.2279
557.0062
572.9931
575.8112
587.9178
616.3029
629.1328
654.6522
665.4227
683.6749
691.1621
703.5166
709.5540
719.3356
747.5677
755.5609
757.3693
770.2126
782.5768
785.6561
791.3265
831.1256
842.3913
853.1806
858.1213
867.1111
876.6796
890.0116
909.7323
913.7077
918.8243
924.0671
932.3195
939.3444
951.9277
972.7077
978.1769
983.6442
990.9278
995.7826
1010.7034
1022.8838
1025.5677
1028.9451
1045.5061
1049.9310
1054.9306
1074.3790
1080.1771
1092.8311
1106.5745
1107.7285
1134.1689
1142.5446
1152.1850
1160.3367
1166.9294
1171.7581
1173.9314
1189.4585
1189.9817
1192.0186
1198.1105
1217.4600
1245.4400
1253.3976
1256.8410
1257.6475
1260.4896
1269.8842
1276.0907
1282.6212
1290.0904
1310.2205
1321.4023
1328.7222
1332.7536
1333.6681
1337.4930
1339.6006
1342.1056
1361.4594
1366.5802
1380.7187
1410.9744
1413.9552
1418.6350
1439.5726
1454.9017
1461.0567
1462.0726
1463.8279
1464.2291
1470.1729
1474.1626
1477.9971
1480.2459
1483.6506
1493.6501
1589.3765
1594.4694
1604.3039
1612.1813
1620.7741
1639.6674
2966.3815
2967.4182
2969.4626
2971.5542
2972.3244
2993.8031
2997.7080
2999.7137
3030.9504
3032.4108
3040.1190
3046.0018
3056.0915
3057.0597
3062.6338
3069.1736
3116.4524
3123.1413
3127.4583
3135.2441
3138.3050
3145.5394
3149.6847
3151.6703
3162.8684
3165.5658
3475.0739
3485.2907
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.6438
-2.7156
-0.9418
2.9455
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-189.3309
-185.8360
-182.7719
1.5073
7.0370
-0.5887
Report data
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