GENERAL INFO

Title: 000069552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 F 4 N 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: -739.068438272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4778 0.4144 0.1166 1.5392

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3516 -73.0211 -64.7158 -6.1314 -0.1718 0.1443

JOB |

Energies

Energy Value Units
SCF Done: -739.068423508 Eh
Zero-point correction 0.098455 Eh
Thermal correction to Energy 0.109576 Eh
Thermal correction to Enthalpy 0.110520 Eh
Thermal correction to Gibbs Free Energy 0.061051 Eh
Sum of electronic and zero-point Energies -738.969968 Eh
Sum of electronic and thermal Energies -738.958848 Eh
Sum of electronic and thermal Enthalpies -738.957904 Eh
Sum of electronic and thermal Free Energies -739.007372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5168 -0.2566 0.0541 1.5393

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3418 -74.2898 -64.7348 -5.2579 0.1328 0.0154

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