GENERAL INFO

Title: 000267875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8FNO
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: -729.117649077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8745 5.7051 -0.0003 8.1889

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9474 -87.3130 -95.7734 -5.0809 0.0000 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -729.117638830 Eh
Zero-point correction 0.174767 Eh
Thermal correction to Energy 0.186905 Eh
Thermal correction to Enthalpy 0.187849 Eh
Thermal correction to Gibbs Free Energy 0.136694 Eh
Sum of electronic and zero-point Energies -728.942872 Eh
Sum of electronic and thermal Energies -728.930734 Eh
Sum of electronic and thermal Enthalpies -728.929790 Eh
Sum of electronic and thermal Free Energies -728.980945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9657 -5.6098 -0.0003 8.1890

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7478 -87.7553 -95.7732 -4.7154 -0.0008 -0.0005

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