GENERAL INFO

Title: 000009829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8055
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: -558.658224491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6837 -0.0458 -2.6940 3.8029

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2017 -53.9536 -69.4262 -0.1750 -10.8763 -0.1041

JOB |

Energies

Energy Value Units
SCF Done: -558.658222455 Eh
Zero-point correction 0.130984 Eh
Thermal correction to Energy 0.140066 Eh
Thermal correction to Enthalpy 0.141010 Eh
Thermal correction to Gibbs Free Energy 0.095308 Eh
Sum of electronic and zero-point Energies -558.527239 Eh
Sum of electronic and thermal Energies -558.518157 Eh
Sum of electronic and thermal Enthalpies -558.517213 Eh
Sum of electronic and thermal Free Energies -558.562914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6531 0.0472 -2.7243 3.8030

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0082 -53.9537 -69.5362 -0.1701 10.2500 0.1114

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