GENERAL INFO

Title: 000201641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 F 3 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: -1075.10812692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3790 5.0148 0.0949 6.0478

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1164 -111.2888 -116.9839 0.5399 0.4988 1.2481

JOB |

Energies

Energy Value Units
SCF Done: -1075.10812463 Eh
Zero-point correction 0.188291 Eh
Thermal correction to Energy 0.204988 Eh
Thermal correction to Enthalpy 0.205932 Eh
Thermal correction to Gibbs Free Energy 0.140772 Eh
Sum of electronic and zero-point Energies -1074.919833 Eh
Sum of electronic and thermal Energies -1074.903137 Eh
Sum of electronic and thermal Enthalpies -1074.902192 Eh
Sum of electronic and thermal Free Energies -1074.967353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8465 4.6656 -0.0969 6.0476

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3506 -111.0355 -117.0452 1.1501 0.4220 0.1719

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