GENERAL INFO

Title: 000086604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 Cl 4 N 1 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: -3151.57170007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5427 -1.6622 -2.1695 7.0906

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.1124 -163.3743 -177.1219 -16.3749 2.2710 -2.1475

JOB |

Energies

Energy Value Units
SCF Done: -3151.57153298 Eh
Zero-point correction 0.257146 Eh
Thermal correction to Energy 0.282916 Eh
Thermal correction to Enthalpy 0.283860 Eh
Thermal correction to Gibbs Free Energy 0.194497 Eh
Sum of electronic and zero-point Energies -3151.314387 Eh
Sum of electronic and thermal Energies -3151.288617 Eh
Sum of electronic and thermal Enthalpies -3151.287673 Eh
Sum of electronic and thermal Free Energies -3151.377036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3917 -2.0029 2.3279 7.0912

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.1874 -159.9512 -177.3847 10.3465 2.0855 0.2901

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