GENERAL INFO

Title: 000152075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 Cl 3 O 6 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: -2597.71380037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9290 -2.1892 -3.2302 6.2866

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7281 -150.0170 -152.6741 -3.5479 -5.8482 -7.0271

JOB |

Energies

Energy Value Units
SCF Done: -2597.71378736 Eh
Zero-point correction 0.219996 Eh
Thermal correction to Energy 0.244123 Eh
Thermal correction to Enthalpy 0.245067 Eh
Thermal correction to Gibbs Free Energy 0.160704 Eh
Sum of electronic and zero-point Energies -2597.493791 Eh
Sum of electronic and thermal Energies -2597.469664 Eh
Sum of electronic and thermal Enthalpies -2597.468720 Eh
Sum of electronic and thermal Free Energies -2597.553083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8381 3.3384 2.2294 6.2867

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3152 -156.3934 -146.7969 6.9790 4.5134 -5.6391

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