GENERAL INFO

Title: 000278877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10F3NO2
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: -1043.02605292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7029 1.1868 1.3184 2.4589

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9145 -117.2773 -116.3093 -2.8298 6.3872 0.3246

JOB |

Energies

Energy Value Units
SCF Done: -1043.02608615 Eh
Zero-point correction 0.211388 Eh
Thermal correction to Energy 0.228553 Eh
Thermal correction to Enthalpy 0.229497 Eh
Thermal correction to Gibbs Free Energy 0.163832 Eh
Sum of electronic and zero-point Energies -1042.814698 Eh
Sum of electronic and thermal Energies -1042.797533 Eh
Sum of electronic and thermal Enthalpies -1042.796589 Eh
Sum of electronic and thermal Free Energies -1042.862254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6502 -1.1451 -1.4185 2.4590

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1558 -117.2448 -116.6704 3.5650 -5.8513 0.0930

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