GENERAL INFO

Title: 000245119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8F2
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: -699.035365179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1397 0.0000 0.1397

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2997 -69.3857 -88.4394 0.0001 0.0000 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -699.035365179 Eh
Zero-point correction 0.168132 Eh
Thermal correction to Energy 0.179093 Eh
Thermal correction to Enthalpy 0.180037 Eh
Thermal correction to Gibbs Free Energy 0.131269 Eh
Sum of electronic and zero-point Energies -698.867233 Eh
Sum of electronic and thermal Energies -698.856272 Eh
Sum of electronic and thermal Enthalpies -698.855328 Eh
Sum of electronic and thermal Free Energies -698.904096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1397 0.0000 0.1397

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2997 -69.3812 -88.4394 0.0000 0.0000 0.0004

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