GENERAL INFO

Title: 000012282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 I 3
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: -264.379457606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 0.0001 0.0000 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4062 -91.3933 -100.3693 0.0100 0.0002 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -264.379445706 Eh
Zero-point correction 0.067271 Eh
Thermal correction to Energy 0.076657 Eh
Thermal correction to Enthalpy 0.077602 Eh
Thermal correction to Gibbs Free Energy 0.027126 Eh
Sum of electronic and zero-point Energies -264.312175 Eh
Sum of electronic and thermal Energies -264.302788 Eh
Sum of electronic and thermal Enthalpies -264.301844 Eh
Sum of electronic and thermal Free Energies -264.352320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.0017 0.0000 0.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3882 -91.4111 -100.3697 0.0041 -0.0002 -0.0002

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