GENERAL INFO
Title:
000059745
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37556
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 9 Cl 2 F 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:
-2041.03755461
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.7212
1.7322
-2.4103
4.0268
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-179.6175
-178.4036
-162.1869
-2.9994
1.8964
2.4346
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2041.03758726
Eh
Zero-point correction
0.228652
Eh
Thermal correction to Energy
0.251043
Eh
Thermal correction to Enthalpy
0.251987
Eh
Thermal correction to Gibbs Free Energy
0.173013
Eh
Sum of electronic and zero-point Energies
-2040.808936
Eh
Sum of electronic and thermal Energies
-2040.786545
Eh
Sum of electronic and thermal Enthalpies
-2040.785600
Eh
Sum of electronic and thermal Free Energies
-2040.864574
Eh
IR spectrum
Selected frequency:
.... select ....
Base
8.4206
19.6755
29.4169
34.2664
52.1580
69.7302
94.8076
107.1149
114.0806
134.4931
140.8007
155.6322
182.6595
194.4611
198.7859
249.2782
261.0227
274.0413
301.7005
320.5245
351.8663
372.6572
383.8278
393.4269
412.4591
424.8874
436.3737
446.8607
471.0954
501.9088
507.8288
522.6770
528.5515
562.3328
578.1352
608.7136
618.9412
627.7994
690.8277
695.1011
705.4021
707.3404
731.0308
747.0715
768.5863
779.1142
784.7812
811.1920
821.3278
854.3559
866.7160
868.0303
912.2066
921.7887
947.0370
950.9356
966.2755
982.9990
1007.0709
1019.6375
1047.9351
1056.8210
1113.4179
1158.0925
1176.8604
1189.5259
1195.1953
1207.3775
1215.5314
1257.6198
1259.2392
1287.4723
1302.9589
1308.9838
1312.6752
1370.5713
1373.5829
1380.3221
1390.6025
1408.0610
1453.8807
1495.5191
1539.0458
1560.8420
1601.7629
1604.1199
1614.8750
1646.5929
1658.8762
2199.0859
2978.5570
3139.2111
3150.2121
3176.5321
3179.6483
3187.6225
3211.1629
3216.5607
3507.2291
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.6955
1.1085
-2.7777
4.0262
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-179.2013
-164.6919
-176.0071
0.0764
-3.3538
-6.1486
Report data
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