GENERAL INFO
Title:
000063783
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/40407
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 10 F 1 N 3 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:
-1066.00760049
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.7813
4.2659
-0.0390
5.0927
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-159.2657
-130.7702
-119.5939
-0.1994
-0.0823
-0.0838
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1066.00760300
Eh
Zero-point correction
0.224160
Eh
Thermal correction to Energy
0.241241
Eh
Thermal correction to Enthalpy
0.242185
Eh
Thermal correction to Gibbs Free Energy
0.178463
Eh
Sum of electronic and zero-point Energies
-1065.783443
Eh
Sum of electronic and thermal Energies
-1065.766362
Eh
Sum of electronic and thermal Enthalpies
-1065.765418
Eh
Sum of electronic and thermal Free Energies
-1065.829140
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-14.3638
31.6538
37.7531
64.9713
79.5648
120.0729
137.0521
150.6274
163.7471
188.3677
216.9808
222.7236
237.3981
315.7842
326.3185
372.2709
383.1612
403.3225
407.9345
411.5250
436.2273
454.6918
488.1908
508.9237
541.1549
560.5585
566.6098
583.6866
616.2706
636.1438
636.9624
668.3676
691.1245
700.3577
724.5369
752.6395
786.6086
790.5668
839.7891
841.1939
847.7082
864.7642
910.8869
920.7597
967.3343
984.2362
991.8556
994.8289
1004.9445
1018.8494
1046.0789
1078.2448
1090.2826
1104.6536
1107.7306
1140.9477
1173.5711
1205.6097
1217.7637
1234.7876
1248.2681
1270.8709
1288.9124
1302.3742
1365.8669
1393.5334
1397.7369
1399.1644
1413.4728
1429.6592
1450.6567
1464.7936
1466.1602
1477.3843
1564.9754
1568.6737
1601.7289
1607.0714
1617.8385
1624.3894
2997.4461
3075.8415
3136.5049
3160.4133
3162.4125
3166.4491
3177.4448
3185.7422
3187.4357
3189.8946
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.7405
4.2919
-0.0739
5.0927
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-159.0540
-130.7473
-119.6065
0.0973
0.0322
0.4075
Report data
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