GENERAL INFO
Title:
000064853
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39889
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 22 H 27 Cl 1 N 2 O 4
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:
-1723.22638462
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.3659
5.9517
3.0541
6.8275
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-184.6525
-172.6791
-176.2751
3.8527
5.2506
-6.9293
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1723.22627358
Eh
Zero-point correction
0.451823
Eh
Thermal correction to Energy
0.480368
Eh
Thermal correction to Enthalpy
0.481312
Eh
Thermal correction to Gibbs Free Energy
0.389283
Eh
Sum of electronic and zero-point Energies
-1722.774451
Eh
Sum of electronic and thermal Energies
-1722.745905
Eh
Sum of electronic and thermal Enthalpies
-1722.744961
Eh
Sum of electronic and thermal Free Energies
-1722.836990
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-13.9718
8.7852
16.3607
23.3004
37.4743
44.0836
57.9995
61.4162
75.4349
77.3230
98.6148
116.0576
129.5658
140.1034
156.9192
164.7333
173.1551
184.4168
192.5703
210.9081
220.1136
224.0503
228.8364
240.5525
246.4300
268.6455
292.5453
306.1995
309.2776
314.5639
326.1819
363.5479
385.6765
401.9686
419.3040
436.7827
444.9278
459.8366
466.1544
485.6383
495.2721
513.0206
546.3344
550.5051
556.7044
579.1951
592.7071
621.1515
637.6579
655.0181
662.0021
709.7139
712.0586
728.3480
741.7966
753.4180
777.1700
795.2287
835.7591
840.3641
845.6818
865.5597
867.5043
900.6233
928.1282
929.8696
938.4321
949.6073
965.7973
972.0823
1003.4449
1007.4933
1017.1984
1025.2322
1040.4889
1047.3482
1057.1744
1060.1643
1074.3036
1100.2035
1109.3022
1110.1342
1112.1584
1120.4545
1126.8325
1140.4655
1149.6283
1154.0941
1156.2572
1160.9797
1172.3017
1192.6435
1197.4329
1203.0981
1214.9183
1221.2656
1237.4035
1260.9761
1262.5523
1277.9582
1285.2393
1307.7838
1331.4814
1339.1262
1343.2442
1349.9839
1360.9391
1366.4122
1373.8994
1376.7516
1402.9414
1417.0047
1419.5866
1428.0920
1442.5018
1444.8211
1446.0359
1452.7494
1453.7462
1456.8948
1459.3331
1461.7879
1465.0941
1466.2354
1467.8658
1471.2437
1471.8213
1479.4210
1480.6315
1483.7524
1561.6989
1577.9323
1581.4669
1605.3286
1607.2810
2884.1501
2917.1942
2959.0949
2961.1576
2970.5323
2975.5514
2976.7939
2992.4186
3016.6259
3024.3526
3049.9866
3054.4308
3071.8391
3077.8680
3084.8083
3094.2708
3100.2441
3101.4989
3119.8505
3121.8267
3123.8008
3133.4009
3148.4520
3149.5351
3152.6707
3158.9286
3174.6916
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.9790
6.5515
-1.6538
6.8276
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-184.3627
-175.5833
-173.3109
-6.6863
4.5818
7.3657
Report data
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