GENERAL INFO

Title: 000012470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 I 4
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: -275.192206788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4010 -0.0004 0.0000 0.4010

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9967 -108.4855 -120.2831 -0.0012 0.0002 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -275.192206783 Eh
Zero-point correction 0.056454 Eh
Thermal correction to Energy 0.067618 Eh
Thermal correction to Enthalpy 0.068563 Eh
Thermal correction to Gibbs Free Energy 0.012746 Eh
Sum of electronic and zero-point Energies -275.135752 Eh
Sum of electronic and thermal Energies -275.124588 Eh
Sum of electronic and thermal Enthalpies -275.123644 Eh
Sum of electronic and thermal Free Energies -275.179461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4010 -0.0002 0.0000 0.4010

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7090 -108.4855 -120.2831 -0.0009 0.0002 0.0019

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