GENERAL INFO
Title:
000064012
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/40268
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 12 Cl 1 N 3 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:
-1466.46603089
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.7995
-1.3125
1.8190
2.8757
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-140.0553
-132.3573
-145.8576
-8.0563
-12.7324
8.9142
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1466.46601951
Eh
Zero-point correction
0.258343
Eh
Thermal correction to Energy
0.278024
Eh
Thermal correction to Enthalpy
0.278968
Eh
Thermal correction to Gibbs Free Energy
0.208706
Eh
Sum of electronic and zero-point Energies
-1466.207677
Eh
Sum of electronic and thermal Energies
-1466.187995
Eh
Sum of electronic and thermal Enthalpies
-1466.187051
Eh
Sum of electronic and thermal Free Energies
-1466.257313
Eh
IR spectrum
Selected frequency:
.... select ....
Base
34.8029
36.6703
43.7980
56.6844
71.9696
85.3180
100.0858
132.1023
152.3723
167.1832
174.6002
213.8070
221.8974
236.8753
254.5230
310.9470
317.2987
342.8072
365.6456
379.7404
403.2515
410.8853
415.5970
449.1701
498.5463
526.9097
543.4930
574.7402
601.0802
612.7334
616.6623
637.6220
664.1463
671.9727
676.7983
685.6847
697.1875
701.4501
775.1949
782.3405
801.0270
821.4748
838.7427
840.2303
850.7077
868.9066
892.0492
920.8882
933.7636
947.4738
966.9382
972.7091
980.8767
989.8226
1001.1231
1002.4055
1025.8695
1032.3662
1046.7744
1061.9907
1085.3615
1090.3643
1116.8187
1166.8305
1175.4531
1192.6680
1198.8468
1233.8074
1239.1865
1258.8428
1301.5930
1321.5325
1384.0116
1387.6068
1389.7741
1403.9213
1414.5234
1436.2058
1443.8131
1453.1457
1466.1061
1478.6900
1483.3487
1533.4562
1553.8950
1583.3133
1590.3726
1603.4131
1612.4734
1631.2255
2993.5621
3077.3509
3110.0285
3130.8673
3139.4687
3151.4098
3162.6414
3163.7573
3172.8753
3174.6735
3181.9113
3269.4136
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.8659
-1.1878
1.8376
2.8756
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-137.9917
-130.9451
-147.5746
-8.5453
-12.6234
7.3254
Report data
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