GENERAL INFO

Title: 000242560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7FO
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: -673.819961698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2692 2.6555 -0.0005 2.9432

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8940 -86.9331 -88.4677 11.1293 0.0002 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -673.819957187 Eh
Zero-point correction 0.158211 Eh
Thermal correction to Energy 0.168851 Eh
Thermal correction to Enthalpy 0.169795 Eh
Thermal correction to Gibbs Free Energy 0.121655 Eh
Sum of electronic and zero-point Energies -673.661747 Eh
Sum of electronic and thermal Energies -673.651107 Eh
Sum of electronic and thermal Enthalpies -673.650162 Eh
Sum of electronic and thermal Free Energies -673.698302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2231 -2.6771 -0.0005 2.9432

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1466 -86.6233 -88.4677 11.4429 0.0000 -0.0016

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