GENERAL INFO

Title: 000257901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8I2O
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: -597.487888099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0793 -1.7747 -1.0393 2.0581

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9622 -123.3748 -122.3232 -1.9590 3.5263 -0.4824

JOB |

Energies

Energy Value Units
SCF Done: -597.487905478 Eh
Zero-point correction 0.166782 Eh
Thermal correction to Energy 0.181061 Eh
Thermal correction to Enthalpy 0.182005 Eh
Thermal correction to Gibbs Free Energy 0.120926 Eh
Sum of electronic and zero-point Energies -597.321123 Eh
Sum of electronic and thermal Energies -597.306845 Eh
Sum of electronic and thermal Enthalpies -597.305901 Eh
Sum of electronic and thermal Free Energies -597.366979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0076 -2.0585 0.0133 2.0585

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7114 -126.5885 -122.4126 0.0934 3.9628 -0.0595

Report data Creative Commons License
This HTML file Creative Commons License