GENERAL INFO
Title:
000113995
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87323
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 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:
-1321.12269832
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.4725
-3.2598
0.2591
3.3041
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-124.4128
-122.7672
-138.4370
15.7630
-1.1337
0.6358
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1321.12268860
Eh
Zero-point correction
0.352178
Eh
Thermal correction to Energy
0.374218
Eh
Thermal correction to Enthalpy
0.375162
Eh
Thermal correction to Gibbs Free Energy
0.298740
Eh
Sum of electronic and zero-point Energies
-1320.770511
Eh
Sum of electronic and thermal Energies
-1320.748471
Eh
Sum of electronic and thermal Enthalpies
-1320.747527
Eh
Sum of electronic and thermal Free Energies
-1320.823949
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.4157
20.9338
28.5021
55.3658
64.6409
82.0455
88.8912
92.0518
114.8356
120.8481
159.8408
179.5202
189.4380
199.6325
221.2414
227.1257
279.5675
281.6326
296.6479
303.4916
315.1373
331.9082
334.9493
372.5227
400.0055
405.3001
433.2120
460.5458
473.3587
477.2446
501.7974
524.9052
560.2585
568.2499
637.7691
646.5372
695.1401
698.6010
727.4824
753.2653
778.8421
791.5918
795.8851
815.9875
830.1714
837.5129
864.8429
880.5060
905.2941
921.3420
933.2774
959.9454
986.0801
995.7343
1022.0443
1041.7297
1064.7852
1069.6137
1073.7602
1079.7247
1084.9921
1101.8249
1113.4226
1127.9869
1138.0921
1158.6478
1186.7343
1187.7821
1209.9512
1242.4529
1249.9715
1281.2655
1288.7197
1292.3633
1297.0242
1327.2408
1332.6470
1340.9422
1350.0120
1359.4186
1363.6408
1373.2242
1381.8187
1384.8339
1389.6566
1392.5919
1433.6132
1446.1950
1449.6844
1458.9498
1461.1302
1462.6732
1471.5636
1478.1360
1482.0311
1486.5740
1490.1041
1549.2245
1557.0288
1602.3844
1623.8176
2844.8186
2854.1251
2871.3215
2906.3978
2961.2423
2980.2600
2981.0919
2988.9378
3023.6609
3028.2071
3039.0665
3054.1441
3072.7236
3075.8944
3087.1836
3087.6180
3155.2794
3172.5521
3177.7674
3189.4027
3195.0828
3440.6358
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1869
3.2401
-0.6215
3.3045
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-127.1806
-118.8689
-138.4179
-14.7894
2.6163
-1.3946
Report data
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