GENERAL INFO

Title: 000227724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10Cl3O4P
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: -2255.95542017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1074 -2.1154 4.5650 5.4548

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1328 -113.7084 -116.5105 10.7797 -8.2741 3.6837

JOB |

Energies

Energy Value Units
SCF Done: -2255.95541428 Eh
Zero-point correction 0.164104 Eh
Thermal correction to Energy 0.180411 Eh
Thermal correction to Enthalpy 0.181356 Eh
Thermal correction to Gibbs Free Energy 0.118411 Eh
Sum of electronic and zero-point Energies -2255.791310 Eh
Sum of electronic and thermal Energies -2255.775003 Eh
Sum of electronic and thermal Enthalpies -2255.774059 Eh
Sum of electronic and thermal Free Energies -2255.837004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3896 3.4161 3.5183 5.4552

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2438 -115.5152 -113.1708 13.9574 6.3177 -4.8363

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