GENERAL INFO

Title: 000136302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -597.939186720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6106 0.0668 0.8548 1.8246

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2088 -61.1703 -76.0436 -0.4636 -7.7413 -0.7156

JOB |

Energies

Energy Value Units
SCF Done: -597.939189799 Eh
Zero-point correction 0.159577 Eh
Thermal correction to Energy 0.170765 Eh
Thermal correction to Enthalpy 0.171709 Eh
Thermal correction to Gibbs Free Energy 0.119593 Eh
Sum of electronic and zero-point Energies -597.779613 Eh
Sum of electronic and thermal Energies -597.768425 Eh
Sum of electronic and thermal Enthalpies -597.767481 Eh
Sum of electronic and thermal Free Energies -597.819597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6053 -0.0633 0.8650 1.8246

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6002 -61.1700 -76.0129 -0.4625 7.5946 0.7059

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