GENERAL INFO

Title: 000070334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 2 Cl 2 O 3
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: -1451.03131627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1985 0.0000 0.0002 4.1985

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5720 -90.6885 -85.2497 0.0000 -0.0007 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -1451.03131627 Eh
Zero-point correction 0.080291 Eh
Thermal correction to Energy 0.090816 Eh
Thermal correction to Enthalpy 0.091760 Eh
Thermal correction to Gibbs Free Energy 0.042964 Eh
Sum of electronic and zero-point Energies -1450.951025 Eh
Sum of electronic and thermal Energies -1450.940501 Eh
Sum of electronic and thermal Enthalpies -1450.939556 Eh
Sum of electronic and thermal Free Energies -1450.988352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1985 0.0000 0.0002 4.1985

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3998 -90.6885 -85.2497 0.0000 0.0008 -0.0024

Report data Creative Commons License
This HTML file Creative Commons License