GENERAL INFO

Title: 000237834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10I2O3
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: -787.044254206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1089 2.7333 -1.4124 3.0786

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6254 -129.2388 -137.9716 0.8535 -7.1117 2.9085

JOB |

Energies

Energy Value Units
SCF Done: -787.044245162 Eh
Zero-point correction 0.202436 Eh
Thermal correction to Energy 0.220382 Eh
Thermal correction to Enthalpy 0.221326 Eh
Thermal correction to Gibbs Free Energy 0.151129 Eh
Sum of electronic and zero-point Energies -786.841810 Eh
Sum of electronic and thermal Energies -786.823863 Eh
Sum of electronic and thermal Enthalpies -786.822919 Eh
Sum of electronic and thermal Free Energies -786.893116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5847 -3.0210 0.0731 3.0780

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2429 -132.7710 -133.1365 2.3785 4.3120 -5.8902

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