GENERAL INFO
Title:
000108409
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86014
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 22 H 13 Cl 1 N 4 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:
-1674.02183995
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.9160
-11.7836
0.1838
11.8206
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-108.4816
-190.3348
-178.9092
-5.3286
2.5950
-0.0918
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1674.02183757
Eh
Zero-point correction
0.300734
Eh
Thermal correction to Energy
0.323490
Eh
Thermal correction to Enthalpy
0.324434
Eh
Thermal correction to Gibbs Free Energy
0.246359
Eh
Sum of electronic and zero-point Energies
-1673.721104
Eh
Sum of electronic and thermal Energies
-1673.698348
Eh
Sum of electronic and thermal Enthalpies
-1673.697404
Eh
Sum of electronic and thermal Free Energies
-1673.775479
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.2855
22.0958
39.6390
42.9719
53.7569
82.9853
106.5800
123.8709
130.7725
144.1727
164.0225
170.8778
195.1687
198.9120
208.3314
209.2804
220.9356
249.5201
280.9230
299.5212
373.1669
393.0817
405.9771
409.2915
427.4402
440.5847
462.7134
470.2826
492.1106
519.8247
548.6744
578.0759
581.9779
586.9635
601.4957
626.0860
635.8282
646.0064
651.7319
661.3048
677.6649
695.8357
698.3678
709.0701
710.5440
734.5184
738.0597
739.4046
768.1257
770.7053
785.8757
787.6074
810.7337
847.4130
848.8078
856.7791
874.3794
882.7530
885.9984
909.5339
958.6820
960.4834
1000.2706
1000.5398
1008.1248
1008.4900
1018.8513
1035.4898
1036.1906
1040.4350
1064.2379
1066.2492
1117.5924
1121.9939
1155.0597
1162.2616
1163.4294
1177.7581
1178.3355
1223.6863
1247.7842
1252.9995
1278.3965
1280.1487
1288.5131
1312.9434
1371.2915
1412.4342
1416.6345
1428.3104
1441.9925
1444.7716
1447.8968
1450.4575
1485.0937
1503.5201
1520.5375
1524.8181
1567.1227
1587.9852
1608.7188
1609.6243
1618.9120
1619.1984
1625.1309
1655.5366
1655.9193
3116.7439
3120.8693
3141.4671
3141.5022
3143.8457
3148.0514
3156.6329
3156.6391
3167.5242
3170.8773
3171.0176
3481.2786
3529.0761
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.7693
11.7956
0.0033
11.8206
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-108.4259
-192.7441
-179.0038
7.1670
-0.0979
-0.0121
Report data
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