GENERAL INFO

Title: 000225331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16Cl4O7P2
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: -3362.23873324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 5.9838 0.0021 5.9838

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7742 -163.0393 -165.2929 0.0061 -6.5649 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -3362.23853442 Eh
Zero-point correction 0.255872 Eh
Thermal correction to Energy 0.283225 Eh
Thermal correction to Enthalpy 0.284169 Eh
Thermal correction to Gibbs Free Energy 0.190564 Eh
Sum of electronic and zero-point Energies -3361.982663 Eh
Sum of electronic and thermal Energies -3361.955310 Eh
Sum of electronic and thermal Enthalpies -3361.954366 Eh
Sum of electronic and thermal Free Energies -3362.047970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 5.9845 0.0002 5.9845

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.8002 -164.8923 -164.2705 -0.0013 -4.1209 0.0012

Report data Creative Commons License
This HTML file Creative Commons License