GENERAL INFO

Title: 000169974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 F 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: -660.957139588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6402 1.6442 0.0018 2.3224

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2153 -80.1180 -75.1126 -0.8731 -0.0009 -0.0073

JOB |

Energies

Energy Value Units
SCF Done: -660.957139503 Eh
Zero-point correction 0.161131 Eh
Thermal correction to Energy 0.171355 Eh
Thermal correction to Enthalpy 0.172299 Eh
Thermal correction to Gibbs Free Energy 0.124691 Eh
Sum of electronic and zero-point Energies -660.796008 Eh
Sum of electronic and thermal Energies -660.785785 Eh
Sum of electronic and thermal Enthalpies -660.784841 Eh
Sum of electronic and thermal Free Energies -660.832448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6390 -1.6455 0.0005 2.3224

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9870 -80.0292 -75.1126 -1.0326 0.0005 0.0036

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