GENERAL INFO

Title: 000141495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 F 1 O 2
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: -558.671103142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7376 1.5680 1.6082 2.3641

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4567 -59.5760 -69.9171 0.5162 5.5808 0.6988

JOB |

Energies

Energy Value Units
SCF Done: -558.671124774 Eh
Zero-point correction 0.130282 Eh
Thermal correction to Energy 0.140442 Eh
Thermal correction to Enthalpy 0.141387 Eh
Thermal correction to Gibbs Free Energy 0.093677 Eh
Sum of electronic and zero-point Energies -558.540843 Eh
Sum of electronic and thermal Energies -558.530682 Eh
Sum of electronic and thermal Enthalpies -558.529738 Eh
Sum of electronic and thermal Free Energies -558.577448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8535 -1.8421 -1.2111 2.3640

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4200 -59.4789 -69.6778 -2.4535 -4.9245 -1.2627

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