GENERAL INFO

Title: 000224147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8F3NO
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: -890.581659861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6675 -2.2192 0.0072 5.1682

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8473 -89.9387 -101.8577 -5.4771 0.0304 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -890.581649960 Eh
Zero-point correction 0.174675 Eh
Thermal correction to Energy 0.188526 Eh
Thermal correction to Enthalpy 0.189470 Eh
Thermal correction to Gibbs Free Energy 0.131908 Eh
Sum of electronic and zero-point Energies -890.406975 Eh
Sum of electronic and thermal Energies -890.393124 Eh
Sum of electronic and thermal Enthalpies -890.392180 Eh
Sum of electronic and thermal Free Energies -890.449742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6308 -2.2947 -0.0083 5.1682

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4643 -90.2558 -101.8575 5.2591 0.0315 0.0056

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