GENERAL INFO

Title: 000275730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9FO2
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: -750.111155041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1060 2.1501 0.2155 4.6399

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3929 -88.6127 -96.2559 -5.6086 -0.5769 0.7535

JOB |

Energies

Energy Value Units
SCF Done: -750.111143649 Eh
Zero-point correction 0.181925 Eh
Thermal correction to Energy 0.195283 Eh
Thermal correction to Enthalpy 0.196227 Eh
Thermal correction to Gibbs Free Energy 0.139406 Eh
Sum of electronic and zero-point Energies -749.929219 Eh
Sum of electronic and thermal Energies -749.915861 Eh
Sum of electronic and thermal Enthalpies -749.914917 Eh
Sum of electronic and thermal Free Energies -749.971738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0971 -2.1779 0.0010 4.6399

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1244 -88.5619 -96.3293 5.7109 0.0389 0.0170

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