GENERAL INFO

Title: 000144670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77026
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: -245.094735607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7694 -0.2700 0.0001 2.7826

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1855 -56.7733 -57.3241 0.5343 -0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -245.094705505 Eh
Zero-point correction 0.134391 Eh
Thermal correction to Energy 0.140785 Eh
Thermal correction to Enthalpy 0.141730 Eh
Thermal correction to Gibbs Free Energy 0.102366 Eh
Sum of electronic and zero-point Energies -244.960314 Eh
Sum of electronic and thermal Energies -244.953920 Eh
Sum of electronic and thermal Enthalpies -244.952976 Eh
Sum of electronic and thermal Free Energies -244.992339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7798 -0.1250 0.0001 2.7826

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1606 -56.7259 -57.3238 0.0179 0.0001 0.0000

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