GENERAL INFO

Title: 000298184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7F4N
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: -914.542368713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5894 -0.9622 0.0108 1.8580

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6196 -102.7489 -93.5385 5.8203 -0.1711 -7.5328

JOB |

Energies

Energy Value Units
SCF Done: -914.542375657 Eh
Zero-point correction 0.161390 Eh
Thermal correction to Energy 0.175566 Eh
Thermal correction to Enthalpy 0.176510 Eh
Thermal correction to Gibbs Free Energy 0.119638 Eh
Sum of electronic and zero-point Energies -914.380986 Eh
Sum of electronic and thermal Energies -914.366810 Eh
Sum of electronic and thermal Enthalpies -914.365866 Eh
Sum of electronic and thermal Free Energies -914.422737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5940 -0.9531 0.0566 1.8581

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3176 -101.7815 -94.5323 -5.8812 0.2075 8.0249

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