GENERAL INFO

Title: 000141050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -245.049560331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1641 0.0005 -0.0018 1.1641

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6359 -58.3950 -58.3932 0.0033 -0.0076 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -245.049546952 Eh
Zero-point correction 0.128928 Eh
Thermal correction to Energy 0.138187 Eh
Thermal correction to Enthalpy 0.139131 Eh
Thermal correction to Gibbs Free Energy 0.093332 Eh
Sum of electronic and zero-point Energies -244.920619 Eh
Sum of electronic and thermal Energies -244.911360 Eh
Sum of electronic and thermal Enthalpies -244.910416 Eh
Sum of electronic and thermal Free Energies -244.956215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1642 0.0024 -0.0006 1.1642

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8673 -58.3934 -58.3949 0.0010 -0.0011 0.0001

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