GENERAL INFO

Title: 000279187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9I2O2P
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: -976.328973290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0267 1.8055 1.7249 2.6999

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5427 -145.1070 -126.0606 4.2331 -0.9891 -2.8553

JOB |

Energies

Energy Value Units
SCF Done: -976.328989374 Eh
Zero-point correction 0.175632 Eh
Thermal correction to Energy 0.192692 Eh
Thermal correction to Enthalpy 0.193636 Eh
Thermal correction to Gibbs Free Energy 0.125590 Eh
Sum of electronic and zero-point Energies -976.153357 Eh
Sum of electronic and thermal Energies -976.136297 Eh
Sum of electronic and thermal Enthalpies -976.135353 Eh
Sum of electronic and thermal Free Energies -976.203399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0731 -1.7185 1.7846 2.7000

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6275 -147.5589 -126.2506 5.3262 0.9331 5.0166

Report data Creative Commons License
This HTML file Creative Commons License