GENERAL INFO

Title: 000140468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 F 4 N 2 O 1
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: -1043.68914475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4693 -0.0138 -1.0980 1.8343

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8264 -109.5819 -113.1807 0.0022 -4.0152 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -1043.68914498 Eh
Zero-point correction 0.157056 Eh
Thermal correction to Energy 0.171256 Eh
Thermal correction to Enthalpy 0.172201 Eh
Thermal correction to Gibbs Free Energy 0.115056 Eh
Sum of electronic and zero-point Energies -1043.532089 Eh
Sum of electronic and thermal Energies -1043.517889 Eh
Sum of electronic and thermal Enthalpies -1043.516944 Eh
Sum of electronic and thermal Free Energies -1043.574089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4774 -0.0146 -1.0872 1.8344

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7755 -109.5818 -113.1960 -0.0204 -3.6406 -0.0005

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