GENERAL INFO

Title: 000215003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12I4N2O6
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: -1145.88784563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3894 -5.4346 5.9435 8.0630

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.6784 -212.7365 -201.2825 3.3722 0.8445 7.5520

JOB |

Energies

Energy Value Units
SCF Done: -1145.88783587 Eh
Zero-point correction 0.245113 Eh
Thermal correction to Energy 0.274272 Eh
Thermal correction to Enthalpy 0.275216 Eh
Thermal correction to Gibbs Free Energy 0.179742 Eh
Sum of electronic and zero-point Energies -1145.642723 Eh
Sum of electronic and thermal Energies -1145.613564 Eh
Sum of electronic and thermal Enthalpies -1145.612620 Eh
Sum of electronic and thermal Free Energies -1145.708094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1506 1.5088 7.9206 8.0645

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.7091 -203.4712 -207.0493 0.7530 1.9373 4.0137

Report data Creative Commons License
This HTML file Creative Commons License