GENERAL INFO

Title: 000236439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13Cl2O4P
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: -1988.06489828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3797 -1.5682 -4.0819 5.5266

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3791 -132.0784 -128.8006 3.7355 13.0657 -3.8824

JOB |

Energies

Energy Value Units
SCF Done: -1988.06485289 Eh
Zero-point correction 0.224044 Eh
Thermal correction to Energy 0.242895 Eh
Thermal correction to Enthalpy 0.243839 Eh
Thermal correction to Gibbs Free Energy 0.175575 Eh
Sum of electronic and zero-point Energies -1987.840809 Eh
Sum of electronic and thermal Energies -1987.821958 Eh
Sum of electronic and thermal Enthalpies -1987.821014 Eh
Sum of electronic and thermal Free Energies -1987.889278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5084 -4.2649 0.2151 5.5267

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0998 -133.9300 -128.7073 -13.5253 1.3106 -2.6284

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