GENERAL INFO

Title: 000067976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40788
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: -597.936512303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8281 -1.6220 0.0000 2.4439

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5917 -68.4831 -70.5842 7.8388 -0.0008 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -597.936517485 Eh
Zero-point correction 0.159494 Eh
Thermal correction to Energy 0.170764 Eh
Thermal correction to Enthalpy 0.171708 Eh
Thermal correction to Gibbs Free Energy 0.121342 Eh
Sum of electronic and zero-point Energies -597.777024 Eh
Sum of electronic and thermal Energies -597.765754 Eh
Sum of electronic and thermal Enthalpies -597.764809 Eh
Sum of electronic and thermal Free Energies -597.815176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8575 -1.5881 -0.0002 2.4439

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6848 -68.9083 -70.5842 7.5367 -0.0002 -0.0006

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