GENERAL INFO
Title:
000119574
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90202
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 22 Cl 1 N 3 O 2
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:
-1396.35411482
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.7893
1.9120
-3.2729
3.8717
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-122.4475
-139.7898
-140.0863
-1.4535
2.3978
6.0825
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1396.35412955
Eh
Zero-point correction
0.363699
Eh
Thermal correction to Energy
0.384642
Eh
Thermal correction to Enthalpy
0.385586
Eh
Thermal correction to Gibbs Free Energy
0.312349
Eh
Sum of electronic and zero-point Energies
-1395.990431
Eh
Sum of electronic and thermal Energies
-1395.969487
Eh
Sum of electronic and thermal Enthalpies
-1395.968543
Eh
Sum of electronic and thermal Free Energies
-1396.041780
Eh
IR spectrum
Selected frequency:
.... select ....
Base
8.3595
30.8530
34.5901
54.7332
79.4402
96.7564
110.0950
140.5416
155.7645
193.0632
204.5625
217.0613
240.0043
248.2241
268.3458
274.9050
290.0885
299.0005
337.1599
356.2920
361.6465
380.6998
397.7969
403.1958
409.4988
416.8839
441.7774
469.5519
482.5278
515.9027
544.1578
551.8078
553.5908
586.6565
616.7667
632.0048
675.1883
695.3220
716.5217
720.5870
733.0472
749.1594
765.8413
809.0992
828.5806
849.1471
852.1082
860.3533
888.5819
890.9344
917.6560
925.7019
942.6134
985.9505
992.8476
1025.2446
1038.5283
1039.7337
1057.4271
1063.2786
1073.6938
1087.0248
1115.6980
1117.3312
1133.9777
1142.5434
1154.8781
1184.0344
1187.5636
1193.6710
1204.2130
1233.9216
1248.7710
1254.1761
1275.0417
1280.4832
1298.2766
1305.4503
1314.9191
1320.6840
1326.3708
1334.5325
1338.8951
1346.9569
1349.1458
1363.1735
1374.5646
1380.4578
1414.3605
1447.7640
1448.3430
1450.7389
1452.2998
1455.9199
1460.0983
1463.6903
1474.4417
1476.1336
1497.6199
1505.1898
1543.8198
1580.9250
1618.3290
1643.7192
2961.7774
2968.3599
2971.2062
2972.5734
2976.3121
2981.5396
2986.4314
2987.9570
3007.9012
3011.3933
3028.9028
3036.3249
3038.1371
3047.8097
3056.3459
3082.8674
3122.3628
3154.4346
3156.9782
3538.5064
3554.0729
3701.5222
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.8266
-0.7858
3.6995
3.8713
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-122.8478
-136.6215
-143.8040
-0.9908
-1.6941
5.7806
Report data
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