GENERAL INFO

Title: 000298191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10I2N2
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: -594.869438282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 2.5649 2.5649

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8192 -124.0805 -123.7682 4.5702 0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -594.869401015 Eh
Zero-point correction 0.189273 Eh
Thermal correction to Energy 0.205232 Eh
Thermal correction to Enthalpy 0.206176 Eh
Thermal correction to Gibbs Free Energy 0.141869 Eh
Sum of electronic and zero-point Energies -594.680128 Eh
Sum of electronic and thermal Energies -594.664169 Eh
Sum of electronic and thermal Enthalpies -594.663225 Eh
Sum of electronic and thermal Free Energies -594.727532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 2.5623 2.5623

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6890 -117.2056 -119.3311 18.7966 0.0002 0.0000

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