GENERAL INFO

Title: 000038951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -1530.68755865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6298 -1.7865 -1.8049 2.6164

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6588 -103.1981 -101.8420 -8.2914 3.7053 -1.4241

JOB |

Energies

Energy Value Units
SCF Done: -1530.68756738 Eh
Zero-point correction 0.156312 Eh
Thermal correction to Energy 0.171427 Eh
Thermal correction to Enthalpy 0.172371 Eh
Thermal correction to Gibbs Free Energy 0.111294 Eh
Sum of electronic and zero-point Energies -1530.531255 Eh
Sum of electronic and thermal Energies -1530.516141 Eh
Sum of electronic and thermal Enthalpies -1530.515196 Eh
Sum of electronic and thermal Free Energies -1530.576273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6413 -1.8441 1.7417 2.6164

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7965 -103.0556 -101.7603 8.3851 3.6844 1.2180

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