GENERAL INFO

Title: 000250377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17Cl2N2O2P
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: -2025.66014658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5619 -3.4850 -0.4253 5.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6017 -144.5709 -148.6014 -1.8469 -5.0580 -17.6906

JOB |

Energies

Energy Value Units
SCF Done: -2025.66007321 Eh
Zero-point correction 0.286768 Eh
Thermal correction to Energy 0.307046 Eh
Thermal correction to Enthalpy 0.307990 Eh
Thermal correction to Gibbs Free Energy 0.234920 Eh
Sum of electronic and zero-point Energies -2025.373306 Eh
Sum of electronic and thermal Energies -2025.353027 Eh
Sum of electronic and thermal Enthalpies -2025.352083 Eh
Sum of electronic and thermal Free Energies -2025.425153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9070 2.8579 1.2597 5.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5998 -158.4389 -133.9020 -5.4834 5.6499 12.0268

Report data Creative Commons License
This HTML file Creative Commons License