GENERAL INFO

Title: 000140729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 F 1
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: -488.080645221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9517 -1.6432 -0.1037 2.5534

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3100 -64.5094 -68.0994 5.9128 -2.8169 -2.0053

JOB |

Energies

Energy Value Units
SCF Done: -488.080635594 Eh
Zero-point correction 0.201745 Eh
Thermal correction to Energy 0.212820 Eh
Thermal correction to Enthalpy 0.213764 Eh
Thermal correction to Gibbs Free Energy 0.163747 Eh
Sum of electronic and zero-point Energies -487.878890 Eh
Sum of electronic and thermal Energies -487.867816 Eh
Sum of electronic and thermal Enthalpies -487.866872 Eh
Sum of electronic and thermal Free Energies -487.916889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9656 1.6140 0.2258 2.5534

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0262 -64.0156 -68.3161 -6.2024 2.3880 -1.7873

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