GENERAL INFO

Title: 000251423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10Cl2O3
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: -1531.91214477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8772 0.9438 -2.0966 3.6830

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4789 -98.7717 -103.5030 -4.0844 3.1771 0.0551

JOB |

Energies

Energy Value Units
SCF Done: -1531.91205176 Eh
Zero-point correction 0.178462 Eh
Thermal correction to Energy 0.193895 Eh
Thermal correction to Enthalpy 0.194839 Eh
Thermal correction to Gibbs Free Energy 0.134700 Eh
Sum of electronic and zero-point Energies -1531.733590 Eh
Sum of electronic and thermal Energies -1531.718157 Eh
Sum of electronic and thermal Enthalpies -1531.717212 Eh
Sum of electronic and thermal Free Energies -1531.777351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9474 -0.7595 2.0754 3.6839

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6910 -98.2806 -104.2686 4.2664 -3.6874 -0.8888

Report data Creative Commons License
This HTML file Creative Commons License