GENERAL INFO

Title: 000206740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11Cl6O3P
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: -3751.60585960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0160 2.2578 -2.4400 4.4886

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2381 -179.6461 -178.5845 4.4518 -4.9589 -3.5304

JOB |

Energies

Energy Value Units
SCF Done: -3751.60584784 Eh
Zero-point correction 0.202348 Eh
Thermal correction to Energy 0.226008 Eh
Thermal correction to Enthalpy 0.226953 Eh
Thermal correction to Gibbs Free Energy 0.144894 Eh
Sum of electronic and zero-point Energies -3751.403500 Eh
Sum of electronic and thermal Energies -3751.379839 Eh
Sum of electronic and thermal Enthalpies -3751.378895 Eh
Sum of electronic and thermal Free Energies -3751.460954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1872 3.3068 -2.7937 4.4888

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8970 -165.9962 -177.6499 12.6916 -3.7450 -8.0196

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