GENERAL INFO
Title:
000119182
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89222
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 11 Cl 1 F 1 N 5 O 3
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:
-1445.71443330
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.0471
-7.3045
2.8584
7.9134
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-91.4323
-129.2324
-127.7139
5.0008
-11.6791
1.8115
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1445.71428593
Eh
Zero-point correction
0.221636
Eh
Thermal correction to Energy
0.239367
Eh
Thermal correction to Enthalpy
0.240312
Eh
Thermal correction to Gibbs Free Energy
0.175407
Eh
Sum of electronic and zero-point Energies
-1445.492650
Eh
Sum of electronic and thermal Energies
-1445.474918
Eh
Sum of electronic and thermal Enthalpies
-1445.473974
Eh
Sum of electronic and thermal Free Energies
-1445.538879
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.8403
43.1554
67.8431
101.7246
111.4871
122.9076
132.6867
154.4333
170.0553
215.8901
223.6943
234.8020
242.6030
267.9733
276.8416
305.2392
337.5417
353.9632
363.1690
390.1545
416.1748
462.5541
521.1615
534.2079
544.0574
556.3776
571.5072
620.2878
637.8338
662.4694
664.5210
704.7657
720.3596
749.3458
765.4301
783.8615
788.6043
798.4975
819.3352
868.5271
883.8162
927.9277
963.3806
974.2193
994.0176
1002.2778
1024.1397
1025.7896
1045.9342
1061.1600
1066.8082
1170.4970
1179.3940
1185.7931
1191.4390
1217.8550
1232.3436
1245.0648
1263.0013
1267.0053
1292.2552
1295.1887
1303.8452
1313.4994
1348.2797
1350.7311
1369.4572
1379.9736
1400.4364
1432.2406
1439.6328
1458.8192
1459.4789
1540.6294
1581.5524
1637.0521
2964.4831
2985.8510
3017.7997
3038.1773
3068.2634
3089.6528
3226.9144
3257.0445
3536.7120
3556.9893
3690.3531
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.4856
-7.0004
2.7265
7.9131
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-90.4251
-126.6623
-127.8782
-1.6410
-10.7118
3.2863
Report data
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