GENERAL INFO

Title: 000223109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7F2NO
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: -637.985177936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7188 -5.8123 0.0139 6.9002

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6340 -66.7285 -69.7427 -5.4608 0.0105 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -637.985175774 Eh
Zero-point correction 0.135286 Eh
Thermal correction to Energy 0.145544 Eh
Thermal correction to Enthalpy 0.146488 Eh
Thermal correction to Gibbs Free Energy 0.098853 Eh
Sum of electronic and zero-point Energies -637.849890 Eh
Sum of electronic and thermal Energies -637.839632 Eh
Sum of electronic and thermal Enthalpies -637.838688 Eh
Sum of electronic and thermal Free Energies -637.886323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8822 -5.7045 -0.0002 6.9002

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4810 -66.8097 -69.7427 -5.4681 -0.0004 -0.0004

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