GENERAL INFO

Title: 000067612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 F 4 O 2
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: -856.165170945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5420 -1.0140 0.0795 1.8473

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4581 -73.0360 -79.2409 3.6854 0.0728 -0.3065

JOB |

Energies

Energy Value Units
SCF Done: -856.165164611 Eh
Zero-point correction 0.106679 Eh
Thermal correction to Energy 0.118759 Eh
Thermal correction to Enthalpy 0.119704 Eh
Thermal correction to Gibbs Free Energy 0.066266 Eh
Sum of electronic and zero-point Energies -856.058486 Eh
Sum of electronic and thermal Energies -856.046405 Eh
Sum of electronic and thermal Enthalpies -856.045461 Eh
Sum of electronic and thermal Free Energies -856.098898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5191 1.0501 -0.0460 1.8473

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6747 -73.1478 -79.2585 -4.4589 0.1147 0.1049

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