GENERAL INFO

Title: 000123055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91616
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: -660.960264857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0004 -2.8553 2.8553

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0322 -83.6016 -77.9366 1.2077 0.0002 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -660.960261469 Eh
Zero-point correction 0.161560 Eh
Thermal correction to Energy 0.172477 Eh
Thermal correction to Enthalpy 0.173422 Eh
Thermal correction to Gibbs Free Energy 0.124325 Eh
Sum of electronic and zero-point Energies -660.798702 Eh
Sum of electronic and thermal Energies -660.787784 Eh
Sum of electronic and thermal Enthalpies -660.786840 Eh
Sum of electronic and thermal Free Energies -660.835937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.8552 0.0000 2.8552

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0024 -77.2877 -83.6315 0.0000 -0.8664 0.0000

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