GENERAL INFO

Title: 000141645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 I 1
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: -321.244161235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1817 -0.2595 0.0002 2.1971

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9756 -61.6902 -72.5685 0.7544 -0.0005 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -321.244247354 Eh
Zero-point correction 0.143060 Eh
Thermal correction to Energy 0.152296 Eh
Thermal correction to Enthalpy 0.153241 Eh
Thermal correction to Gibbs Free Energy 0.107386 Eh
Sum of electronic and zero-point Energies -321.101188 Eh
Sum of electronic and thermal Energies -321.091951 Eh
Sum of electronic and thermal Enthalpies -321.091007 Eh
Sum of electronic and thermal Free Energies -321.136861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1442 -0.4796 0.0002 2.1972

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4819 -61.7167 -72.5698 0.5481 -0.0007 0.0000

Report data Creative Commons License
This HTML file Creative Commons License