GENERAL INFO

Title: 000245129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148673
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: -673.814988896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6512 5.3802 0.0001 5.6279

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7705 -86.2324 -88.5131 -7.6310 0.0006 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -673.814978078 Eh
Zero-point correction 0.158189 Eh
Thermal correction to Energy 0.168863 Eh
Thermal correction to Enthalpy 0.169807 Eh
Thermal correction to Gibbs Free Energy 0.121619 Eh
Sum of electronic and zero-point Energies -673.656789 Eh
Sum of electronic and thermal Energies -673.646115 Eh
Sum of electronic and thermal Enthalpies -673.645171 Eh
Sum of electronic and thermal Free Energies -673.693359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7222 -5.3579 0.0001 5.6279

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8216 -85.6935 -88.5130 -7.5663 -0.0004 -0.0003

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