GENERAL INFO
Title:
000063714
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/40471
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 13 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:
-1336.30646414
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.0459
1.9441
3.5580
4.1872
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-111.3969
-121.8300
-131.1233
8.9312
13.1209
6.7037
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1336.30648270
Eh
Zero-point correction
0.253410
Eh
Thermal correction to Energy
0.271760
Eh
Thermal correction to Enthalpy
0.272704
Eh
Thermal correction to Gibbs Free Energy
0.205739
Eh
Sum of electronic and zero-point Energies
-1336.053073
Eh
Sum of electronic and thermal Energies
-1336.034723
Eh
Sum of electronic and thermal Enthalpies
-1336.033779
Eh
Sum of electronic and thermal Free Energies
-1336.100744
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.4146
32.5364
59.2292
85.8972
99.2437
103.4056
131.4806
150.2742
156.8563
187.4709
217.9897
238.4086
250.3160
271.7593
284.0085
297.8884
334.4628
345.3811
359.6589
385.0913
440.1045
443.6316
469.5942
512.1037
522.2590
540.5430
549.8142
575.9703
616.9068
619.7986
634.0589
651.2632
683.0195
696.6269
722.9305
771.4869
784.1146
797.2134
804.7978
847.3914
863.5214
891.3812
896.7610
932.1685
978.9779
983.6528
990.9663
1002.1873
1011.3698
1025.8177
1048.3501
1071.7325
1082.8733
1102.1093
1114.5975
1133.8640
1158.3913
1163.9686
1207.4164
1222.7124
1236.7291
1249.9285
1257.3730
1289.4774
1315.4347
1373.8702
1391.0397
1391.5446
1401.7669
1437.5467
1446.6045
1455.7530
1457.7617
1467.1283
1468.9949
1470.1535
1484.0551
1563.0617
1565.0836
1589.7630
1601.3500
1614.0990
1625.1576
2968.2258
2995.0770
3060.9909
3076.3261
3134.1024
3134.3918
3135.0764
3148.9171
3160.1145
3164.1236
3173.6580
3173.7946
3179.3432
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.7896
4.0780
0.5250
4.1868
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-113.7349
-118.0371
-131.2288
15.8132
1.3586
-5.6782
Report data
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