GENERAL INFO

Title: 000086286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -1453.36489988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2204 -2.8575 1.9621 6.2664

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6121 -77.2603 -88.6610 4.4100 -4.6959 0.4184

JOB |

Energies

Energy Value Units
SCF Done: -1453.36494062 Eh
Zero-point correction 0.122614 Eh
Thermal correction to Energy 0.135856 Eh
Thermal correction to Enthalpy 0.136801 Eh
Thermal correction to Gibbs Free Energy 0.081944 Eh
Sum of electronic and zero-point Energies -1453.242327 Eh
Sum of electronic and thermal Energies -1453.229084 Eh
Sum of electronic and thermal Enthalpies -1453.228140 Eh
Sum of electronic and thermal Free Energies -1453.282997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3234 -4.4045 1.0837 6.2662

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9212 -75.4829 -89.1847 -0.1306 -5.8156 0.7038

Report data Creative Commons License
This HTML file Creative Commons License