GENERAL INFO

Title: 000137663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 F 2 O 1
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: -543.421849727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9028 -2.9906 0.0000 3.5447

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0471 -59.4591 -56.4152 1.1083 0.0012 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -543.421831629 Eh
Zero-point correction 0.090862 Eh
Thermal correction to Energy 0.099076 Eh
Thermal correction to Enthalpy 0.100020 Eh
Thermal correction to Gibbs Free Energy 0.057507 Eh
Sum of electronic and zero-point Energies -543.330970 Eh
Sum of electronic and thermal Energies -543.322756 Eh
Sum of electronic and thermal Enthalpies -543.321812 Eh
Sum of electronic and thermal Free Energies -543.364325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6993 3.1107 0.0000 3.5446

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1898 -59.3165 -56.4151 -1.0607 -0.0011 0.0019

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