GENERAL INFO

Title: 000057476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 Cl 2 O 2
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: -1185.57815679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8652 -0.2271 0.0002 0.8946

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2396 -57.4932 -53.6922 -3.4888 0.0008 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1185.57818507 Eh
Zero-point correction 0.046601 Eh
Thermal correction to Energy 0.053854 Eh
Thermal correction to Enthalpy 0.054798 Eh
Thermal correction to Gibbs Free Energy 0.013510 Eh
Sum of electronic and zero-point Energies -1185.531584 Eh
Sum of electronic and thermal Energies -1185.524331 Eh
Sum of electronic and thermal Enthalpies -1185.523387 Eh
Sum of electronic and thermal Free Energies -1185.564675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8483 -0.2842 0.0002 0.8946

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1255 -57.7750 -53.6922 -2.4619 0.0007 -0.0010

Report data Creative Commons License
This HTML file Creative Commons License