GENERAL INFO

Title: 000238690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8F4N2
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: -969.868661493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0026 0.0003 0.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.6564 -106.4944 -106.4944 -0.0002 -0.0121 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -969.868661502 Eh
Zero-point correction 0.178056 Eh
Thermal correction to Energy 0.193208 Eh
Thermal correction to Enthalpy 0.194152 Eh
Thermal correction to Gibbs Free Energy 0.136423 Eh
Sum of electronic and zero-point Energies -969.690605 Eh
Sum of electronic and thermal Energies -969.675454 Eh
Sum of electronic and thermal Enthalpies -969.674510 Eh
Sum of electronic and thermal Free Energies -969.732239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0003 -0.0026 0.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.6564 -106.4944 -106.4944 0.0152 -0.0020 0.0000

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