GENERAL INFO

Title: 000284961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8I2
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: -332.079567108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -3.6134 -0.0120 3.6134

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9978 -92.1975 -82.9072 0.0004 -0.0005 -0.0336

JOB |

Energies

Energy Value Units
SCF Done: -332.079567091 Eh
Zero-point correction 0.134376 Eh
Thermal correction to Energy 0.144673 Eh
Thermal correction to Enthalpy 0.145618 Eh
Thermal correction to Gibbs Free Energy 0.092883 Eh
Sum of electronic and zero-point Energies -331.945191 Eh
Sum of electronic and thermal Energies -331.934894 Eh
Sum of electronic and thermal Enthalpies -331.933950 Eh
Sum of electronic and thermal Free Energies -331.986684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.6134 0.0006 3.6134

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9978 -85.7174 -82.9071 0.0000 0.0001 -0.0032

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