GENERAL INFO
Title:
000058620
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38231
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 22 Cl 1 N 3 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:
-1245.06960846
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1112
-0.9357
0.6940
1.1703
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-103.1129
-121.7917
-126.2975
3.9865
1.0986
3.0152
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1245.06960264
Eh
Zero-point correction
0.341564
Eh
Thermal correction to Energy
0.361826
Eh
Thermal correction to Enthalpy
0.362770
Eh
Thermal correction to Gibbs Free Energy
0.290577
Eh
Sum of electronic and zero-point Energies
-1244.728039
Eh
Sum of electronic and thermal Energies
-1244.707777
Eh
Sum of electronic and thermal Enthalpies
-1244.706833
Eh
Sum of electronic and thermal Free Energies
-1244.779026
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-3.9924
17.4281
31.0605
41.1711
52.9891
67.4322
80.0706
94.4587
112.1332
146.4604
168.3195
169.9961
196.0097
214.3921
223.8833
230.0624
247.2853
258.2326
281.5167
299.6571
332.5397
353.9424
374.1177
394.5324
418.7884
423.2466
440.0204
484.9189
488.3025
532.3225
573.4832
594.4870
664.9477
697.9535
727.2550
740.3306
761.2407
775.1975
783.1220
790.6052
825.6706
838.3165
873.9486
919.7721
941.7161
950.0623
973.0680
997.2306
1006.1771
1015.8738
1032.8563
1037.9579
1045.0484
1064.9776
1068.9757
1085.6798
1093.8710
1124.6168
1129.8787
1150.3623
1157.5953
1170.8603
1172.1531
1224.8836
1241.7214
1245.7761
1261.0032
1272.4193
1292.7483
1302.0527
1326.7117
1340.4435
1349.6207
1359.4917
1372.8382
1377.3967
1382.0174
1418.9628
1426.0318
1441.8356
1447.5221
1455.3504
1458.0323
1461.2938
1466.4643
1473.0431
1475.5969
1477.1252
1479.5767
1486.1640
1491.2430
1508.6506
1576.3674
1611.2635
1637.4634
2796.3937
2844.7668
2854.8584
2872.8258
2902.2581
2974.7637
2992.7118
3003.7446
3013.7572
3015.5712
3026.3703
3040.4662
3044.8288
3071.6119
3074.2363
3077.1676
3082.3824
3142.0818
3159.2197
3177.0873
3191.8465
3468.4698
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0615
0.6791
0.9511
1.1702
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-103.1070
-120.6089
-127.9488
3.9162
1.6990
-1.0824
Report data
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