GENERAL INFO

Title: 000223123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11F3N2O
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: -947.022574305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2832 3.2257 2.6929 5.3326

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9202 -101.7314 -105.1490 -25.3773 -0.6778 -2.4166

JOB |

Energies

Energy Value Units
SCF Done: -947.022574186 Eh
Zero-point correction 0.210694 Eh
Thermal correction to Energy 0.227249 Eh
Thermal correction to Enthalpy 0.228194 Eh
Thermal correction to Gibbs Free Energy 0.165342 Eh
Sum of electronic and zero-point Energies -946.811880 Eh
Sum of electronic and thermal Energies -946.795325 Eh
Sum of electronic and thermal Enthalpies -946.794381 Eh
Sum of electronic and thermal Free Energies -946.857232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3402 -3.1577 2.7034 5.3326

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8201 -102.9869 -105.0835 -25.2595 1.0994 2.7272

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