GENERAL INFO

Title: 000011575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 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: -242.733018644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8930 -0.0001 -0.0001 1.8930

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5815 -49.4093 -60.3073 0.0000 0.0003 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -242.733018643 Eh
Zero-point correction 0.088379 Eh
Thermal correction to Energy 0.094368 Eh
Thermal correction to Enthalpy 0.095312 Eh
Thermal correction to Gibbs Free Energy 0.056502 Eh
Sum of electronic and zero-point Energies -242.644639 Eh
Sum of electronic and thermal Energies -242.638651 Eh
Sum of electronic and thermal Enthalpies -242.637707 Eh
Sum of electronic and thermal Free Energies -242.676516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8930 0.0000 0.0001 1.8930

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9967 -49.4093 -60.3073 0.0000 -0.0004 -0.0001

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