GENERAL INFO

Title: 000259988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18Cl2O6P2
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: -2368.29177289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0058 -4.8008 -0.0082 4.8008

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.7762 -133.3898 -130.9307 0.0526 14.9282 -0.0215

JOB |

Energies

Energy Value Units
SCF Done: -2368.29156154 Eh
Zero-point correction 0.268049 Eh
Thermal correction to Energy 0.292562 Eh
Thermal correction to Enthalpy 0.293506 Eh
Thermal correction to Gibbs Free Energy 0.207670 Eh
Sum of electronic and zero-point Energies -2368.023513 Eh
Sum of electronic and thermal Energies -2367.999000 Eh
Sum of electronic and thermal Enthalpies -2367.998055 Eh
Sum of electronic and thermal Free Energies -2368.083891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0008 -4.8002 4.8002

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.9785 -127.7366 -135.1495 1.5605 -0.0005 -0.0011

Report data Creative Commons License
This HTML file Creative Commons License