GENERAL INFO

Title: 000297699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6Cl2O2
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: -1416.31977323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8347 -3.4244 -1.9837 4.0445

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5888 -93.1534 -89.0476 -0.3234 7.1786 1.4461

JOB |

Energies

Energy Value Units
SCF Done: -1416.31977286 Eh
Zero-point correction 0.128162 Eh
Thermal correction to Energy 0.139134 Eh
Thermal correction to Enthalpy 0.140078 Eh
Thermal correction to Gibbs Free Energy 0.090173 Eh
Sum of electronic and zero-point Energies -1416.191610 Eh
Sum of electronic and thermal Energies -1416.180639 Eh
Sum of electronic and thermal Enthalpies -1416.179695 Eh
Sum of electronic and thermal Free Energies -1416.229600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0698 3.4268 -1.8628 4.0444

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9158 -92.2612 -88.2783 -0.3012 -7.6540 -1.6321

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