GENERAL INFO

Title: 000292966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H3F2IO4
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: -817.767196895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -2.9563 0.1021 2.9580

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4909 -80.5449 -96.9078 0.0014 0.0075 -0.6627

JOB |

Energies

Energy Value Units
SCF Done: -817.767193230 Eh
Zero-point correction 0.098536 Eh
Thermal correction to Energy 0.112435 Eh
Thermal correction to Enthalpy 0.113379 Eh
Thermal correction to Gibbs Free Energy 0.054454 Eh
Sum of electronic and zero-point Energies -817.668657 Eh
Sum of electronic and thermal Energies -817.654758 Eh
Sum of electronic and thermal Enthalpies -817.653814 Eh
Sum of electronic and thermal Free Energies -817.712739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9581 0.0000 -0.0011 2.9581

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9261 -113.4910 -96.9343 0.0000 0.0156 0.0068

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