GENERAL INFO

Title: 000250452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15Cl2N2O2P
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: -1910.29430787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6847 -0.8016 -2.3529 2.5783

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3894 -139.0997 -117.2772 -0.3797 -14.2890 -5.3603

JOB |

Energies

Energy Value Units
SCF Done: -1910.29428187 Eh
Zero-point correction 0.244225 Eh
Thermal correction to Energy 0.263554 Eh
Thermal correction to Enthalpy 0.264498 Eh
Thermal correction to Gibbs Free Energy 0.192764 Eh
Sum of electronic and zero-point Energies -1910.050057 Eh
Sum of electronic and thermal Energies -1910.030728 Eh
Sum of electronic and thermal Enthalpies -1910.029784 Eh
Sum of electronic and thermal Free Energies -1910.101518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7352 -2.3500 0.7650 2.5784

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0028 -135.6119 -119.9470 -3.5735 -15.6673 -5.1931

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