GENERAL INFO

Title: 000202804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1644.89938046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7600 -1.0809 1.2699 4.1132

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3166 -120.1319 -120.9333 -2.0043 2.3231 -0.4921

JOB |

Energies

Energy Value Units
SCF Done: -1644.89932223 Eh
Zero-point correction 0.175965 Eh
Thermal correction to Energy 0.191457 Eh
Thermal correction to Enthalpy 0.192401 Eh
Thermal correction to Gibbs Free Energy 0.130442 Eh
Sum of electronic and zero-point Energies -1644.723358 Eh
Sum of electronic and thermal Energies -1644.707865 Eh
Sum of electronic and thermal Enthalpies -1644.706921 Eh
Sum of electronic and thermal Free Energies -1644.768880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7767 1.6295 -0.0110 4.1132

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2253 -120.2062 -120.9677 2.5175 -0.0278 0.4325

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