GENERAL INFO

Title: 000256456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8F2N2
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: -770.283112245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3430 0.1521 -0.0558 3.3469

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4735 -90.1902 -94.4793 0.0195 0.2804 -0.1934

JOB |

Energies

Energy Value Units
SCF Done: -770.283083562 Eh
Zero-point correction 0.169938 Eh
Thermal correction to Energy 0.182826 Eh
Thermal correction to Enthalpy 0.183770 Eh
Thermal correction to Gibbs Free Energy 0.128849 Eh
Sum of electronic and zero-point Energies -770.113146 Eh
Sum of electronic and thermal Energies -770.100257 Eh
Sum of electronic and thermal Enthalpies -770.099313 Eh
Sum of electronic and thermal Free Energies -770.154234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3341 -0.2913 0.0021 3.3468

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8092 -90.1586 -94.4927 0.5579 -0.0044 -0.0256

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