GENERAL INFO

Title: 000229477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19Cl2N2O3P
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: -2063.89213651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5833 2.9289 -1.4057 3.3007

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7627 -144.1650 -131.9726 -13.0656 -15.4898 -2.5769

JOB |

Energies

Energy Value Units
SCF Done: -2063.89219895 Eh
Zero-point correction 0.300867 Eh
Thermal correction to Energy 0.324920 Eh
Thermal correction to Enthalpy 0.325865 Eh
Thermal correction to Gibbs Free Energy 0.244602 Eh
Sum of electronic and zero-point Energies -2063.591332 Eh
Sum of electronic and thermal Energies -2063.567278 Eh
Sum of electronic and thermal Enthalpies -2063.566334 Eh
Sum of electronic and thermal Free Energies -2063.647597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1991 -2.2937 2.3654 3.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2219 -125.1469 -145.1350 3.8160 16.9601 4.2314

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