GENERAL INFO

Title: 000246239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20Cl6N6P4
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: -4845.09581711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.0001 5.6808 5.6808

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4251 -244.2248 -249.3997 -2.4395 0.0004 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -4845.09574746 Eh
Zero-point correction 0.323035 Eh
Thermal correction to Energy 0.355896 Eh
Thermal correction to Enthalpy 0.356840 Eh
Thermal correction to Gibbs Free Energy 0.252228 Eh
Sum of electronic and zero-point Energies -4844.772712 Eh
Sum of electronic and thermal Energies -4844.739851 Eh
Sum of electronic and thermal Enthalpies -4844.738907 Eh
Sum of electronic and thermal Free Energies -4844.843519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0001 -5.6810 5.6810

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5211 -244.1318 -240.5424 3.5212 0.0050 0.0003

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