GENERAL INFO

Title: 000259089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6FNO
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: -575.675960719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8392 5.1839 -0.0001 5.5004

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4586 -54.4610 -71.2476 -3.4544 -0.0009 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -575.675961618 Eh
Zero-point correction 0.128582 Eh
Thermal correction to Energy 0.137813 Eh
Thermal correction to Enthalpy 0.138758 Eh
Thermal correction to Gibbs Free Energy 0.093902 Eh
Sum of electronic and zero-point Energies -575.547380 Eh
Sum of electronic and thermal Energies -575.538148 Eh
Sum of electronic and thermal Enthalpies -575.537204 Eh
Sum of electronic and thermal Free Energies -575.582059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7682 5.2085 0.0001 5.5004

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4117 -54.2921 -71.2476 3.9231 -0.0009 0.0011

Report data Creative Commons License
This HTML file Creative Commons License