GENERAL INFO

Title: 000278943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4F2IN
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: -496.347400848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0326 0.0000 -0.0031 2.0326

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1622 -73.5024 -74.3797 0.0002 0.0115 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -496.347400848 Eh
Zero-point correction 0.088330 Eh
Thermal correction to Energy 0.097701 Eh
Thermal correction to Enthalpy 0.098646 Eh
Thermal correction to Gibbs Free Energy 0.052265 Eh
Sum of electronic and zero-point Energies -496.259071 Eh
Sum of electronic and thermal Energies -496.249699 Eh
Sum of electronic and thermal Enthalpies -496.248755 Eh
Sum of electronic and thermal Free Energies -496.295136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0326 0.0000 0.0031 2.0326

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5054 -73.5024 -74.3797 0.0000 0.0162 -0.0001

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