GENERAL INFO

Title: 000219650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H7IO2
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: -280.042082918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7025 0.6421 -0.0232 1.8197

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5477 -56.8610 -51.6924 -0.1033 6.2056 0.9919

JOB |

Energies

Energy Value Units
SCF Done: -280.042072964 Eh
Zero-point correction 0.100803 Eh
Thermal correction to Energy 0.108561 Eh
Thermal correction to Enthalpy 0.109506 Eh
Thermal correction to Gibbs Free Energy 0.066989 Eh
Sum of electronic and zero-point Energies -279.941270 Eh
Sum of electronic and thermal Energies -279.933512 Eh
Sum of electronic and thermal Enthalpies -279.932567 Eh
Sum of electronic and thermal Free Energies -279.975084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0042 -1.6657 -0.7327 1.8197

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3564 -56.7309 -49.2645 -4.5835 -4.8274 3.8852

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