GENERAL INFO

Title: 000255044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H2F2INO2
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: -645.331425916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3616 1.4478 0.1058 3.6617

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9749 -74.1782 -83.7850 4.7902 0.5759 2.8439

JOB |

Energies

Energy Value Units
SCF Done: -645.331409047 Eh
Zero-point correction 0.072215 Eh
Thermal correction to Energy 0.082920 Eh
Thermal correction to Enthalpy 0.083864 Eh
Thermal correction to Gibbs Free Energy 0.033202 Eh
Sum of electronic and zero-point Energies -645.259194 Eh
Sum of electronic and thermal Energies -645.248489 Eh
Sum of electronic and thermal Enthalpies -645.247545 Eh
Sum of electronic and thermal Free Energies -645.298207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5022 -3.6267 -0.0367 3.6615

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3743 -93.0206 -84.1222 -2.0844 -1.9827 0.7593

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