GENERAL INFO

Title: 000177847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 F 2 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: -580.510714402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4358 -3.0715 0.0000 4.6086

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5120 -48.7941 -57.5654 6.9778 -0.0007 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -580.510713828 Eh
Zero-point correction 0.089092 Eh
Thermal correction to Energy 0.097836 Eh
Thermal correction to Enthalpy 0.098780 Eh
Thermal correction to Gibbs Free Energy 0.055757 Eh
Sum of electronic and zero-point Energies -580.421622 Eh
Sum of electronic and thermal Energies -580.412878 Eh
Sum of electronic and thermal Enthalpies -580.411934 Eh
Sum of electronic and thermal Free Energies -580.454956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5046 2.9929 0.0000 4.6086

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1181 -49.2141 -57.5654 -7.2095 0.0009 0.0003

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