GENERAL INFO

Title: 000270607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9FO2
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: -597.846893793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1780 1.3891 0.7077 1.9540

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8593 -70.0769 -69.4040 -8.7831 1.8117 0.0421

JOB |

Energies

Energy Value Units
SCF Done: -597.846908733 Eh
Zero-point correction 0.159128 Eh
Thermal correction to Energy 0.169988 Eh
Thermal correction to Enthalpy 0.170932 Eh
Thermal correction to Gibbs Free Energy 0.121154 Eh
Sum of electronic and zero-point Energies -597.687781 Eh
Sum of electronic and thermal Energies -597.676921 Eh
Sum of electronic and thermal Enthalpies -597.675976 Eh
Sum of electronic and thermal Free Energies -597.725754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1646 -1.4416 0.6197 1.9541

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0430 -69.6899 -69.3222 -8.8449 -2.2138 0.0250

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