GENERAL INFO

Title: 000273289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10F2
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: -586.031333854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5212 -0.4753 2.2044 3.3826

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1857 -65.0486 -72.1290 -0.6559 8.0698 -1.5123

JOB |

Energies

Energy Value Units
SCF Done: -586.031343962 Eh
Zero-point correction 0.171331 Eh
Thermal correction to Energy 0.182496 Eh
Thermal correction to Enthalpy 0.183440 Eh
Thermal correction to Gibbs Free Energy 0.133154 Eh
Sum of electronic and zero-point Energies -585.860013 Eh
Sum of electronic and thermal Energies -585.848848 Eh
Sum of electronic and thermal Enthalpies -585.847904 Eh
Sum of electronic and thermal Free Energies -585.898190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5141 1.1846 1.9288 3.3829

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3199 -64.6312 -72.8029 -2.9543 -7.2647 -1.0830

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