GENERAL INFO

Title: 000212194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14I2N2O2
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: -747.495048816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4847 -4.3743 0.6795 4.4532

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7529 -141.3503 -139.9963 -18.4276 -6.8051 -3.9266

JOB |

Energies

Energy Value Units
SCF Done: -747.495088807 Eh
Zero-point correction 0.237615 Eh
Thermal correction to Energy 0.258204 Eh
Thermal correction to Enthalpy 0.259148 Eh
Thermal correction to Gibbs Free Energy 0.183029 Eh
Sum of electronic and zero-point Energies -747.257474 Eh
Sum of electronic and thermal Energies -747.236885 Eh
Sum of electronic and thermal Enthalpies -747.235940 Eh
Sum of electronic and thermal Free Energies -747.312060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1306 4.2490 -0.7060 4.4532

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5118 -146.2441 -139.3056 -14.9247 16.2823 7.6471

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