GENERAL INFO
Title:
000054107
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/34981
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 17 Cl 1 N 2 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:
-1376.71406595
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0760
-0.6398
-0.0533
0.6465
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-114.5909
-149.5794
-133.7486
-3.1334
-3.4901
0.6692
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1376.71412111
Eh
Zero-point correction
0.303891
Eh
Thermal correction to Energy
0.324023
Eh
Thermal correction to Enthalpy
0.324967
Eh
Thermal correction to Gibbs Free Energy
0.253193
Eh
Sum of electronic and zero-point Energies
-1376.410230
Eh
Sum of electronic and thermal Energies
-1376.390098
Eh
Sum of electronic and thermal Enthalpies
-1376.389154
Eh
Sum of electronic and thermal Free Energies
-1376.460928
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.7641
36.1458
38.7098
47.9433
65.9180
91.1925
109.2502
124.1777
158.4635
180.3844
188.9779
223.0258
233.4279
234.9575
251.2312
261.4225
310.1709
333.9698
334.3521
358.6519
380.3417
399.5813
404.4772
426.0788
435.0493
462.2453
477.1161
506.1519
540.7716
560.7759
579.0517
596.7323
617.3097
652.0961
679.5693
683.2995
709.5499
753.1321
765.2968
778.5777
794.4109
809.9461
819.6227
860.3382
866.9498
880.2953
901.1399
938.7175
961.3196
981.9681
992.0515
1029.3263
1035.1650
1038.1533
1054.0722
1058.6342
1072.4026
1082.8532
1091.9858
1113.5611
1137.1284
1144.1490
1166.4804
1168.7298
1183.7465
1195.1105
1239.7549
1253.0410
1265.1911
1271.7228
1292.4205
1304.3697
1321.7275
1352.7234
1369.1815
1378.2548
1382.3134
1394.6511
1422.3977
1435.8633
1438.8488
1447.0647
1461.7950
1465.3202
1471.1966
1475.2485
1476.4865
1485.4852
1487.9141
1545.4401
1576.9829
1586.4848
1598.4786
1613.3735
2856.0188
2864.7584
2887.3060
3018.6091
3020.9077
3048.0642
3067.2374
3075.0202
3083.1798
3120.9576
3139.6015
3154.0957
3154.9464
3167.2246
3176.9580
3179.0984
3183.5126
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4841
-0.4140
-0.1092
0.6463
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-133.7571
-129.2581
-135.3569
17.5382
1.8866
-4.0149
Report data
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