GENERAL INFO

Title: 000248358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8Cl2O3
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: -1492.65093921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8105 -0.0243 -3.4056 4.4156

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1282 -95.4587 -101.3252 0.0011 -6.8785 -0.0642

JOB |

Energies

Energy Value Units
SCF Done: -1492.65093910 Eh
Zero-point correction 0.150454 Eh
Thermal correction to Energy 0.164315 Eh
Thermal correction to Enthalpy 0.165259 Eh
Thermal correction to Gibbs Free Energy 0.106556 Eh
Sum of electronic and zero-point Energies -1492.500485 Eh
Sum of electronic and thermal Energies -1492.486624 Eh
Sum of electronic and thermal Enthalpies -1492.485680 Eh
Sum of electronic and thermal Free Energies -1492.544384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8083 -0.0140 3.4075 4.4156

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8228 -95.4585 -101.3089 -0.0079 -6.6688 0.0494

Report data Creative Commons License
This HTML file Creative Commons License