GENERAL INFO

Title: 000099441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 Cl 5 O 4 P 1
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: -3404.12018458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1882 0.8981 1.9261 6.5429

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4264 -155.4120 -178.8499 1.5014 9.5476 0.9210

JOB |

Energies

Energy Value Units
SCF Done: -3404.12013167 Eh
Zero-point correction 0.195302 Eh
Thermal correction to Energy 0.221149 Eh
Thermal correction to Enthalpy 0.222093 Eh
Thermal correction to Gibbs Free Energy 0.132689 Eh
Sum of electronic and zero-point Energies -3403.924829 Eh
Sum of electronic and thermal Energies -3403.898983 Eh
Sum of electronic and thermal Enthalpies -3403.898039 Eh
Sum of electronic and thermal Free Energies -3403.987443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3742 -0.1685 1.4691 6.5435

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0365 -155.6233 -177.1703 -0.7363 -10.5447 -3.6702

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