GENERAL INFO

Title: 000263575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6F2O
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: -772.974542689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0112 3.6359 0.0007 3.7739

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3180 -100.7685 -91.9395 -6.4837 0.0006 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -772.974545658 Eh
Zero-point correction 0.149766 Eh
Thermal correction to Energy 0.161399 Eh
Thermal correction to Enthalpy 0.162343 Eh
Thermal correction to Gibbs Free Energy 0.111986 Eh
Sum of electronic and zero-point Energies -772.824779 Eh
Sum of electronic and thermal Energies -772.813147 Eh
Sum of electronic and thermal Enthalpies -772.812203 Eh
Sum of electronic and thermal Free Energies -772.862559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0642 3.6207 0.0007 3.7739

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4125 -100.6130 -91.9395 -6.7879 0.0004 -0.0017

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