GENERAL INFO

Title: 000159778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -1531.90319001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5237 -3.9839 0.7221 5.3675

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6859 -104.0379 -103.2067 8.3140 4.9159 4.1767

JOB |

Energies

Energy Value Units
SCF Done: -1531.90319553 Eh
Zero-point correction 0.180040 Eh
Thermal correction to Energy 0.195807 Eh
Thermal correction to Enthalpy 0.196751 Eh
Thermal correction to Gibbs Free Energy 0.133182 Eh
Sum of electronic and zero-point Energies -1531.723156 Eh
Sum of electronic and thermal Energies -1531.707388 Eh
Sum of electronic and thermal Enthalpies -1531.706444 Eh
Sum of electronic and thermal Free Energies -1531.770013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4612 -4.0818 0.4125 5.3676

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4955 -102.7071 -102.3809 9.9538 5.4893 4.5052

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