GENERAL INFO

Title: 000237243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9IO3
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: -584.711651449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8491 1.9447 -0.1618 2.1282

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0564 -93.0787 -92.5826 -14.0673 1.7947 -0.2739

JOB |

Energies

Energy Value Units
SCF Done: -584.711690785 Eh
Zero-point correction 0.160096 Eh
Thermal correction to Energy 0.173342 Eh
Thermal correction to Enthalpy 0.174286 Eh
Thermal correction to Gibbs Free Energy 0.118637 Eh
Sum of electronic and zero-point Energies -584.551594 Eh
Sum of electronic and thermal Energies -584.538349 Eh
Sum of electronic and thermal Enthalpies -584.537404 Eh
Sum of electronic and thermal Free Energies -584.593054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0730 -1.8377 -0.0016 2.1280

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8258 -101.0404 -92.6594 -11.7414 0.0104 -0.0135

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