GENERAL INFO

Title: 000278838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8F3NO
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: -852.493977664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7083 1.1412 0.0035 6.8046

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7437 -83.4206 -94.7641 -14.6842 -0.0022 -0.0184

JOB |

Energies

Energy Value Units
SCF Done: -852.493983511 Eh
Zero-point correction 0.167288 Eh
Thermal correction to Energy 0.180810 Eh
Thermal correction to Enthalpy 0.181754 Eh
Thermal correction to Gibbs Free Energy 0.125633 Eh
Sum of electronic and zero-point Energies -852.326695 Eh
Sum of electronic and thermal Energies -852.313174 Eh
Sum of electronic and thermal Enthalpies -852.312229 Eh
Sum of electronic and thermal Free Energies -852.368351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7024 1.1751 -0.0067 6.8046

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6612 -83.4858 -94.7642 14.3756 -0.0223 0.0037

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