GENERAL INFO

Title: 000228709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11IO3
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: -623.971608677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5564 -1.4762 -1.7385 2.3476

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6648 -87.9154 -106.0481 2.9530 4.3914 1.8468

JOB |

Energies

Energy Value Units
SCF Done: -623.971552634 Eh
Zero-point correction 0.189965 Eh
Thermal correction to Energy 0.204102 Eh
Thermal correction to Enthalpy 0.205047 Eh
Thermal correction to Gibbs Free Energy 0.143372 Eh
Sum of electronic and zero-point Energies -623.781587 Eh
Sum of electronic and thermal Energies -623.767450 Eh
Sum of electronic and thermal Enthalpies -623.766506 Eh
Sum of electronic and thermal Free Energies -623.828180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6714 1.2191 -1.8906 2.3476

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6095 -88.6553 -104.4874 -0.3484 -1.4825 -4.4680

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