GENERAL INFO

Title: 000286455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178359
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: -729.140872817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7450 -1.0163 0.0003 2.9271

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6153 -92.7624 -95.5421 -15.4896 0.0010 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -729.140859449 Eh
Zero-point correction 0.176204 Eh
Thermal correction to Energy 0.187657 Eh
Thermal correction to Enthalpy 0.188601 Eh
Thermal correction to Gibbs Free Energy 0.138680 Eh
Sum of electronic and zero-point Energies -728.964655 Eh
Sum of electronic and thermal Energies -728.953203 Eh
Sum of electronic and thermal Enthalpies -728.952258 Eh
Sum of electronic and thermal Free Energies -729.002180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7725 -0.9387 -0.0003 2.9271

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5973 -91.9066 -95.5424 15.9782 0.0009 -0.0020

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