GENERAL INFO
Title:
000056683
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36375
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 20 Cl 2 N 4
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:
-1911.74655318
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.6661
-0.2146
-2.5876
4.4925
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-194.5623
-177.2268
-163.2428
-10.8791
22.1144
-3.4813
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1911.74656859
Eh
Zero-point correction
0.360258
Eh
Thermal correction to Energy
0.384593
Eh
Thermal correction to Enthalpy
0.385538
Eh
Thermal correction to Gibbs Free Energy
0.300112
Eh
Sum of electronic and zero-point Energies
-1911.386310
Eh
Sum of electronic and thermal Energies
-1911.361975
Eh
Sum of electronic and thermal Enthalpies
-1911.361031
Eh
Sum of electronic and thermal Free Energies
-1911.446457
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.7340
17.6888
19.5344
33.2711
34.4429
39.9398
50.3540
54.1200
74.4693
99.8199
107.7456
117.9851
140.1918
146.6228
196.5521
205.2903
208.9472
222.6142
250.1120
256.5318
308.1479
323.9060
355.3543
372.1365
405.2713
409.3077
422.0321
427.6547
441.6046
484.5983
521.7277
531.4829
544.0755
550.3746
629.8093
634.8298
637.7508
646.6172
649.4582
664.4552
679.4295
684.8362
732.5907
737.6223
746.3031
771.1443
778.8452
791.3890
811.2057
816.0775
821.3782
825.9458
829.6000
837.5519
867.0426
887.4426
940.1041
946.1008
948.8168
954.5694
963.4441
976.6505
987.9142
996.0061
996.9190
1000.1208
1030.2002
1042.2359
1043.6571
1053.3335
1102.8507
1116.3408
1117.1070
1120.1860
1133.8680
1166.9210
1181.1011
1194.5486
1212.9762
1218.6265
1228.5233
1251.0993
1258.0827
1266.9834
1281.3212
1281.8569
1296.0275
1299.6932
1312.9866
1323.6467
1347.6531
1351.8141
1354.9588
1361.4297
1365.5129
1390.1720
1394.7437
1413.5487
1434.8667
1440.5109
1455.2963
1462.6651
1481.1817
1483.3499
1497.4145
1517.8360
1544.8008
1553.3629
1573.1523
1584.2583
1626.4035
1628.8531
2942.1500
3014.3810
3017.0268
3061.0498
3064.2291
3072.7448
3079.3503
3115.4866
3119.7878
3128.3364
3144.9339
3146.5259
3149.1192
3151.1445
3161.2635
3162.6964
3167.0693
3227.5124
3240.8713
3590.9372
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.6158
0.7621
-2.5537
4.4918
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-200.0192
-173.0393
-167.9701
-19.0484
19.1368
-6.9894
Report data
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