GENERAL INFO
Title:
000113763
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87438
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 12 Cl 2 N 2 O 3
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:
-1908.89844455
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.2240
2.8007
-5.4270
7.4255
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-174.2714
-143.1875
-167.3532
16.1191
10.3337
-7.9533
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1908.89845615
Eh
Zero-point correction
0.255562
Eh
Thermal correction to Energy
0.276569
Eh
Thermal correction to Enthalpy
0.277513
Eh
Thermal correction to Gibbs Free Energy
0.202583
Eh
Sum of electronic and zero-point Energies
-1908.642895
Eh
Sum of electronic and thermal Energies
-1908.621887
Eh
Sum of electronic and thermal Enthalpies
-1908.620943
Eh
Sum of electronic and thermal Free Energies
-1908.695873
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.5881
19.0759
22.0030
52.3044
73.1724
90.8384
98.1277
106.3943
135.0523
152.6064
180.6255
194.2627
196.9546
237.0862
260.5659
262.7627
285.3829
321.3363
348.2729
350.0673
373.5670
401.6128
414.7098
424.8631
436.9708
462.0686
471.1718
486.3355
512.6786
519.4190
531.6765
556.7691
601.4968
623.1044
640.0273
645.9974
649.4452
677.5267
695.0790
717.5141
727.9244
746.8911
766.6344
777.6717
785.2509
835.2495
836.6877
838.2178
859.2949
874.2692
888.9027
921.2607
930.1399
962.3046
984.2325
994.9627
998.4426
1007.9733
1033.4683
1049.7802
1083.0498
1115.4859
1137.7289
1181.2260
1191.1979
1206.0271
1234.6750
1250.1809
1250.5530
1262.7653
1273.3930
1283.1901
1326.7359
1359.0998
1373.5504
1390.4677
1401.7330
1414.8154
1418.9125
1454.0932
1462.0269
1472.2535
1513.5904
1554.8260
1559.9667
1585.1455
1588.5981
1599.2281
1635.5125
1650.3006
3060.4970
3145.6045
3151.1205
3157.1910
3158.4030
3160.8886
3170.0537
3180.5652
3189.5813
3458.5591
3509.9593
3541.7309
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.5153
4.4924
2.1325
7.4262
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-171.8020
-164.1404
-149.0173
-9.1155
22.2342
6.4376
Report data
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