GENERAL INFO

Title: 000207383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 I 4 N 2 O 4
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: -995.599983448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9253 1.4885 -8.0492 8.4090

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7412 -189.1991 -198.5199 -2.2749 -13.9519 -3.0341

JOB |

Energies

Energy Value Units
SCF Done: -995.599917442 Eh
Zero-point correction 0.239335 Eh
Thermal correction to Energy 0.265985 Eh
Thermal correction to Enthalpy 0.266929 Eh
Thermal correction to Gibbs Free Energy 0.174679 Eh
Sum of electronic and zero-point Energies -995.360582 Eh
Sum of electronic and thermal Energies -995.333932 Eh
Sum of electronic and thermal Enthalpies -995.332988 Eh
Sum of electronic and thermal Free Energies -995.425238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6721 -1.2999 8.1376 8.4087

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5260 -188.7921 -196.8226 4.9620 7.9626 -2.9360

Report data Creative Commons License
This HTML file Creative Commons License