GENERAL INFO

Title: 000214112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13Cl4O4P
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: -2946.02988176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7647 -1.1344 -3.2655 4.4265

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4019 -158.3797 -157.6901 -1.4678 -0.9400 12.0006

JOB |

Energies

Energy Value Units
SCF Done: -2946.02977116 Eh
Zero-point correction 0.229703 Eh
Thermal correction to Energy 0.253669 Eh
Thermal correction to Enthalpy 0.254613 Eh
Thermal correction to Gibbs Free Energy 0.171238 Eh
Sum of electronic and zero-point Energies -2945.800068 Eh
Sum of electronic and thermal Energies -2945.776102 Eh
Sum of electronic and thermal Enthalpies -2945.775158 Eh
Sum of electronic and thermal Free Energies -2945.858534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1621 -0.6329 -3.8100 4.4262

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1472 -163.8882 -151.3088 -4.5888 0.1574 10.5076

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