GENERAL INFO

Title: 000255348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13F2NO2
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: -716.684866848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2171 -0.1404 0.5699 1.3512

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8095 -76.4744 -76.8104 7.1766 -7.5218 -6.8636

JOB |

Energies

Energy Value Units
SCF Done: -716.684852428 Eh
Zero-point correction 0.206569 Eh
Thermal correction to Energy 0.221450 Eh
Thermal correction to Enthalpy 0.222394 Eh
Thermal correction to Gibbs Free Energy 0.162408 Eh
Sum of electronic and zero-point Energies -716.478283 Eh
Sum of electronic and thermal Energies -716.463402 Eh
Sum of electronic and thermal Enthalpies -716.462458 Eh
Sum of electronic and thermal Free Energies -716.522444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2288 0.2269 0.5141 1.3511

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4841 -74.1265 -78.8631 8.2936 6.2585 6.5803

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