GENERAL INFO

Title: 000075587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 2 O 1
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: -1303.11289175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4066 1.0828 0.9792 2.8147

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5628 -70.8783 -78.6663 10.5342 3.5050 1.2821

JOB |

Energies

Energy Value Units
SCF Done: -1303.11292768 Eh
Zero-point correction 0.115553 Eh
Thermal correction to Energy 0.126151 Eh
Thermal correction to Enthalpy 0.127095 Eh
Thermal correction to Gibbs Free Energy 0.077741 Eh
Sum of electronic and zero-point Energies -1302.997375 Eh
Sum of electronic and thermal Energies -1302.986777 Eh
Sum of electronic and thermal Enthalpies -1302.985833 Eh
Sum of electronic and thermal Free Energies -1303.035187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6452 0.1378 0.9512 2.8144

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9752 -65.2150 -79.2672 1.3345 2.7777 1.1941

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