GENERAL INFO
Title:
000212743
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/125234
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C23H17ClN2O3
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:
-1680.24441416
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.6129
0.1215
-0.6937
1.7599
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-164.0058
-170.8005
-176.1321
-6.0565
2.3656
13.3261
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1680.24448265
Eh
Zero-point correction
0.342458
Eh
Thermal correction to Energy
0.366954
Eh
Thermal correction to Enthalpy
0.367898
Eh
Thermal correction to Gibbs Free Energy
0.287079
Eh
Sum of electronic and zero-point Energies
-1679.902025
Eh
Sum of electronic and thermal Energies
-1679.877528
Eh
Sum of electronic and thermal Enthalpies
-1679.876584
Eh
Sum of electronic and thermal Free Energies
-1679.957403
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.5502
29.0714
39.4516
48.8440
53.6664
63.7085
68.2421
91.9223
105.3005
122.6504
148.8519
153.1792
170.5757
184.2123
189.9366
211.5204
219.3143
258.2299
262.9396
278.4164
306.7167
330.3697
351.1115
363.8449
373.9646
400.9498
405.2301
417.4635
452.4838
463.6275
476.3541
478.2978
489.8575
514.4275
532.9069
541.2871
549.8848
574.5861
600.5785
614.1543
625.6415
634.6544
657.7146
673.1698
695.0581
701.1209
715.1457
731.2939
740.1783
747.9841
764.7781
782.7658
799.5658
811.6154
841.6050
849.1248
873.3177
876.6345
904.9650
916.4799
943.9411
951.4386
957.5137
973.0233
976.2509
979.4039
989.4432
990.0747
992.7048
995.3478
1023.5175
1029.8372
1038.8367
1057.6777
1085.3615
1087.2106
1102.1136
1115.9142
1133.0256
1174.9511
1177.3769
1183.4456
1190.7043
1193.8779
1207.8528
1226.5544
1238.6743
1262.1618
1278.4622
1286.1891
1289.8092
1294.5666
1323.6738
1372.8786
1374.2903
1385.0289
1394.4575
1402.7615
1429.3334
1441.7918
1443.4575
1474.3676
1476.2030
1477.9333
1481.8653
1486.8830
1572.7416
1576.1183
1585.7346
1590.3844
1596.4624
1603.6706
1611.1170
1617.2530
1643.8575
2985.8692
3023.8953
3067.2639
3092.0826
3124.0181
3132.7145
3136.3533
3138.4720
3141.0855
3150.9825
3153.2324
3168.2174
3168.2711
3174.5682
3176.4718
3190.4943
3201.6596
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.5958
0.2449
-0.7023
1.7606
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-166.8990
-165.9867
-178.6017
-6.3990
-5.3522
-11.9320
Report data
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