GENERAL INFO

Title: 000100979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 F 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: -774.152099735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2057 -0.0171 -4.1766 4.1817

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3807 -96.6876 -92.4427 -0.0221 -4.3645 0.0188

JOB |

Energies

Energy Value Units
SCF Done: -774.152096795 Eh
Zero-point correction 0.170434 Eh
Thermal correction to Energy 0.182568 Eh
Thermal correction to Enthalpy 0.183512 Eh
Thermal correction to Gibbs Free Energy 0.131279 Eh
Sum of electronic and zero-point Energies -773.981663 Eh
Sum of electronic and thermal Energies -773.969529 Eh
Sum of electronic and thermal Enthalpies -773.968585 Eh
Sum of electronic and thermal Free Energies -774.020818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2603 -0.0140 -4.1736 4.1817

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2825 -96.6875 -92.5675 -0.0153 -3.9095 0.0148

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