GENERAL INFO

Title: 000246236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16Cl6N6O2P4
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: -4916.83910687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0005 -3.6810 3.6810

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.5140 -233.9395 -248.6247 1.8132 -0.0025 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -4916.83905724 Eh
Zero-point correction 0.274510 Eh
Thermal correction to Energy 0.306849 Eh
Thermal correction to Enthalpy 0.307793 Eh
Thermal correction to Gibbs Free Energy 0.205357 Eh
Sum of electronic and zero-point Energies -4916.564547 Eh
Sum of electronic and thermal Energies -4916.532208 Eh
Sum of electronic and thermal Enthalpies -4916.531264 Eh
Sum of electronic and thermal Free Energies -4916.633700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0005 -3.6812 3.6812

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.7193 -233.7362 -243.4451 2.6510 0.0001 -0.0014

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