GENERAL INFO

Title: 000263576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167611
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: -772.979126591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.5228 0.0005 4.5228

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6309 -85.5360 -91.8777 0.0001 -0.0004 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -772.979126591 Eh
Zero-point correction 0.149662 Eh
Thermal correction to Energy 0.161247 Eh
Thermal correction to Enthalpy 0.162191 Eh
Thermal correction to Gibbs Free Energy 0.111814 Eh
Sum of electronic and zero-point Energies -772.829465 Eh
Sum of electronic and thermal Energies -772.817880 Eh
Sum of electronic and thermal Enthalpies -772.816935 Eh
Sum of electronic and thermal Free Energies -772.867312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.5228 0.0005 4.5228

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6309 -85.4460 -91.8777 0.0000 0.0004 0.0002

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