GENERAL INFO

Title: 000211771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10F3N3
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: -964.033825178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0212 -2.5870 -3.9463 5.6029

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4329 -108.9814 -106.5994 9.7989 -20.4503 -2.6217

JOB |

Energies

Energy Value Units
SCF Done: -964.033795174 Eh
Zero-point correction 0.207287 Eh
Thermal correction to Energy 0.223719 Eh
Thermal correction to Enthalpy 0.224663 Eh
Thermal correction to Gibbs Free Energy 0.160055 Eh
Sum of electronic and zero-point Energies -963.826508 Eh
Sum of electronic and thermal Energies -963.810076 Eh
Sum of electronic and thermal Enthalpies -963.809132 Eh
Sum of electronic and thermal Free Energies -963.873741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9197 -0.1781 -4.7787 5.6029

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9727 -104.9664 -110.3204 19.4082 11.4763 2.4328

Report data Creative Commons License
This HTML file Creative Commons License