GENERAL INFO

Title: 000012289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -246.338025615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0882 -0.0001 -0.3204 3.1048

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3368 -58.3295 -58.5089 0.0002 -0.0627 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -246.337995074 Eh
Zero-point correction 0.157157 Eh
Thermal correction to Energy 0.164533 Eh
Thermal correction to Enthalpy 0.165477 Eh
Thermal correction to Gibbs Free Energy 0.123852 Eh
Sum of electronic and zero-point Energies -246.180838 Eh
Sum of electronic and thermal Energies -246.173462 Eh
Sum of electronic and thermal Enthalpies -246.172518 Eh
Sum of electronic and thermal Free Energies -246.214143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0938 0.0000 0.2622 3.1049

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8027 -58.3296 -58.5043 0.0000 0.6305 0.0000

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