GENERAL INFO

Title: 000251753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14Cl3N2O2P
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: -2217.44949413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2034 -2.1828 -1.9636 3.1731

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2107 -126.7013 -109.4779 -10.7941 9.6363 11.2945

JOB |

Energies

Energy Value Units
SCF Done: -2217.44938302 Eh
Zero-point correction 0.211918 Eh
Thermal correction to Energy 0.229563 Eh
Thermal correction to Enthalpy 0.230507 Eh
Thermal correction to Gibbs Free Energy 0.162585 Eh
Sum of electronic and zero-point Energies -2217.237465 Eh
Sum of electronic and thermal Energies -2217.219820 Eh
Sum of electronic and thermal Enthalpies -2217.218876 Eh
Sum of electronic and thermal Free Energies -2217.286798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9570 -2.5973 1.5498 3.1724

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5779 -118.5975 -107.5978 11.0907 9.4515 -6.8619

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