GENERAL INFO

Title: 000262907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13F
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: -564.179533943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0802 0.0446 0.0652 3.0812

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9228 -68.6321 -79.3189 -0.0228 0.1894 -1.9439

JOB |

Energies

Energy Value Units
SCF Done: -564.179534209 Eh
Zero-point correction 0.214982 Eh
Thermal correction to Energy 0.226117 Eh
Thermal correction to Enthalpy 0.227061 Eh
Thermal correction to Gibbs Free Energy 0.177519 Eh
Sum of electronic and zero-point Energies -563.964553 Eh
Sum of electronic and thermal Energies -563.953417 Eh
Sum of electronic and thermal Enthalpies -563.952473 Eh
Sum of electronic and thermal Free Energies -564.002015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0802 -0.0439 0.0624 3.0812

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3240 -68.6296 -79.3227 0.0229 -0.1985 1.9346

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