GENERAL INFO

Title: 000067790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 F 1 O 2
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: -484.945793013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9142 2.1927 0.0077 4.4866

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8781 -56.1748 -51.5714 -8.1327 -0.0202 0.0534

JOB |

Energies

Energy Value Units
SCF Done: -484.945793599 Eh
Zero-point correction 0.163604 Eh
Thermal correction to Energy 0.174580 Eh
Thermal correction to Enthalpy 0.175524 Eh
Thermal correction to Gibbs Free Energy 0.125379 Eh
Sum of electronic and zero-point Energies -484.782190 Eh
Sum of electronic and thermal Energies -484.771214 Eh
Sum of electronic and thermal Enthalpies -484.770269 Eh
Sum of electronic and thermal Free Energies -484.820414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8974 -2.2225 0.0192 4.4866

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1028 -56.3913 -51.5717 -8.3709 0.0680 -0.0228

Report data Creative Commons License
This HTML file Creative Commons License