GENERAL INFO

Title: 000214939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15Cl2O4P
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: -1875.04129352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8792 -1.1207 2.1543 3.7665

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6244 -112.7551 -115.4302 -2.4751 3.6738 -10.3322

JOB |

Energies

Energy Value Units
SCF Done: -1875.04109191 Eh
Zero-point correction 0.225864 Eh
Thermal correction to Energy 0.245244 Eh
Thermal correction to Enthalpy 0.246188 Eh
Thermal correction to Gibbs Free Energy 0.172638 Eh
Sum of electronic and zero-point Energies -1874.815228 Eh
Sum of electronic and thermal Energies -1874.795848 Eh
Sum of electronic and thermal Enthalpies -1874.794904 Eh
Sum of electronic and thermal Free Energies -1874.868454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7157 0.5767 2.5469 3.7675

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9762 -112.8852 -115.6283 -3.8145 -1.8427 11.0557

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