GENERAL INFO
Title:
000054022
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35015
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 21 Cl 1 N 2 O 1
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:
-1189.82467202
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5561
-1.0009
2.6277
2.8663
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-100.0369
-111.8786
-122.9804
6.0250
5.8313
2.9933
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1189.82471658
Eh
Zero-point correction
0.325349
Eh
Thermal correction to Energy
0.345656
Eh
Thermal correction to Enthalpy
0.346600
Eh
Thermal correction to Gibbs Free Energy
0.274488
Eh
Sum of electronic and zero-point Energies
-1189.499367
Eh
Sum of electronic and thermal Energies
-1189.479061
Eh
Sum of electronic and thermal Enthalpies
-1189.478117
Eh
Sum of electronic and thermal Free Energies
-1189.550229
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.7936
31.5856
50.0880
57.2210
70.3211
77.5207
91.7379
101.6917
127.6525
143.1099
179.6678
187.7395
199.5094
219.1366
229.2880
235.7137
255.6844
284.9841
303.1751
304.0003
312.4602
343.7806
384.8052
411.2120
456.4621
496.8441
510.9370
524.3225
542.5356
547.5336
610.6495
643.6183
673.6451
708.6658
747.4009
758.6722
771.7012
804.7743
812.0222
847.4291
886.5288
892.1692
894.0276
907.1535
941.9033
969.1098
996.5129
1012.3262
1051.4473
1055.4739
1062.7831
1081.0641
1096.3781
1108.2339
1128.1081
1138.6507
1150.9234
1163.7295
1176.2234
1183.9849
1229.9474
1238.2800
1249.3426
1276.6350
1278.7636
1282.4651
1307.7279
1330.3972
1350.1850
1365.8485
1370.8010
1391.8209
1395.8467
1398.0408
1414.4510
1450.5945
1457.7077
1462.6058
1465.4869
1471.5014
1473.0063
1479.4083
1479.6504
1482.0994
1486.5852
1487.2595
1495.8761
1570.7502
1607.5086
1639.3997
2778.4851
2833.3662
2966.3780
2974.7171
2976.2529
2979.2930
2980.3073
2992.3083
3037.4864
3049.5491
3061.1975
3072.6810
3077.5730
3078.0279
3082.9900
3091.6755
3135.3350
3156.4204
3178.3414
3461.1123
3488.5672
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.5855
-0.5452
-2.7527
2.8666
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-102.9531
-108.5007
-124.5091
-8.1158
5.2493
-2.4339
Report data
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