GENERAL INFO

Title: 000263670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13F
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: -488.094468003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9987 -0.6358 -0.0542 2.0981

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3712 -60.7237 -67.9857 4.0071 0.0166 0.0536

JOB |

Energies

Energy Value Units
SCF Done: -488.094450853 Eh
Zero-point correction 0.199526 Eh
Thermal correction to Energy 0.211656 Eh
Thermal correction to Enthalpy 0.212600 Eh
Thermal correction to Gibbs Free Energy 0.161895 Eh
Sum of electronic and zero-point Energies -487.894924 Eh
Sum of electronic and thermal Energies -487.882795 Eh
Sum of electronic and thermal Enthalpies -487.881851 Eh
Sum of electronic and thermal Free Energies -487.932556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9703 -0.7211 0.0038 2.0981

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0821 -61.0378 -67.9859 -4.1125 -0.0026 -0.0023

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