GENERAL INFO

Title: 000242850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8F3N
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: -815.407549671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0517 1.8604 0.2635 2.1533

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2796 -93.2630 -90.9249 -1.1566 -2.9683 5.2821

JOB |

Energies

Energy Value Units
SCF Done: -815.407563175 Eh
Zero-point correction 0.169788 Eh
Thermal correction to Energy 0.182869 Eh
Thermal correction to Enthalpy 0.183813 Eh
Thermal correction to Gibbs Free Energy 0.129102 Eh
Sum of electronic and zero-point Energies -815.237775 Eh
Sum of electronic and thermal Energies -815.224694 Eh
Sum of electronic and thermal Enthalpies -815.223750 Eh
Sum of electronic and thermal Free Energies -815.278461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0554 -1.8757 -0.0617 2.1531

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1896 -91.9687 -92.2590 1.5450 2.8529 5.3824

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