GENERAL INFO

Title: 000010556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -169.024262264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2140 -0.0412 -1.2783 2.5568

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5017 -47.9487 -45.7089 -0.0873 0.1750 0.1742

JOB |

Energies

Energy Value Units
SCF Done: -169.024218088 Eh
Zero-point correction 0.119844 Eh
Thermal correction to Energy 0.126794 Eh
Thermal correction to Enthalpy 0.127738 Eh
Thermal correction to Gibbs Free Energy 0.087461 Eh
Sum of electronic and zero-point Energies -168.904374 Eh
Sum of electronic and thermal Energies -168.897424 Eh
Sum of electronic and thermal Enthalpies -168.896480 Eh
Sum of electronic and thermal Free Energies -168.936757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3717 -0.0076 0.9559 2.5571

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6723 -47.9589 -45.5394 0.0213 -2.0822 -0.0268

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