GENERAL INFO

Title: 000247398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H5FO3
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: -784.877652582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5148 5.7656 0.0016 7.3229

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1191 -89.1969 -90.0086 2.6378 -0.0048 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -784.877653675 Eh
Zero-point correction 0.137636 Eh
Thermal correction to Energy 0.149136 Eh
Thermal correction to Enthalpy 0.150080 Eh
Thermal correction to Gibbs Free Energy 0.099915 Eh
Sum of electronic and zero-point Energies -784.740018 Eh
Sum of electronic and thermal Energies -784.728518 Eh
Sum of electronic and thermal Enthalpies -784.727574 Eh
Sum of electronic and thermal Free Energies -784.777738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4840 5.7895 0.0016 7.3229

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3215 -88.6634 -90.0086 2.6305 -0.0048 -0.0025

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