GENERAL INFO

Title: 000136254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 F 1 O 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: -484.701783415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4674 2.3357 1.7677 2.9663

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2533 -52.3879 -62.1087 6.5797 8.2086 -0.8355

JOB |

Energies

Energy Value Units
SCF Done: -484.701780409 Eh
Zero-point correction 0.150611 Eh
Thermal correction to Energy 0.159715 Eh
Thermal correction to Enthalpy 0.160659 Eh
Thermal correction to Gibbs Free Energy 0.115333 Eh
Sum of electronic and zero-point Energies -484.551169 Eh
Sum of electronic and thermal Energies -484.542065 Eh
Sum of electronic and thermal Enthalpies -484.541121 Eh
Sum of electronic and thermal Free Energies -484.586448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4510 2.3224 -1.7894 2.9663

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0273 -52.5419 -62.2966 -6.1694 8.0140 0.9520

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