GENERAL INFO

Title: 000190252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 Cl 6 N 2 O 3 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: -3901.40387190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5300 0.2035 -2.0244 3.2466

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3279 -189.9831 -188.7691 11.9427 -11.6588 14.5352

JOB |

Energies

Energy Value Units
SCF Done: -3901.40391620 Eh
Zero-point correction 0.261781 Eh
Thermal correction to Energy 0.289997 Eh
Thermal correction to Enthalpy 0.290941 Eh
Thermal correction to Gibbs Free Energy 0.199023 Eh
Sum of electronic and zero-point Energies -3901.142135 Eh
Sum of electronic and thermal Energies -3901.113919 Eh
Sum of electronic and thermal Enthalpies -3901.112975 Eh
Sum of electronic and thermal Free Energies -3901.204893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4769 -2.0763 -0.3084 3.2467

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.1079 -199.7312 -176.4966 16.0749 6.8876 -1.8690

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