GENERAL INFO

Title: 000022812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 2 O 2
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: -1378.26771708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4838 1.3033 1.8811 2.7274

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8324 -76.5739 -90.0786 0.4643 3.6996 2.3020

JOB |

Energies

Energy Value Units
SCF Done: -1378.26769301 Eh
Zero-point correction 0.119087 Eh
Thermal correction to Energy 0.131007 Eh
Thermal correction to Enthalpy 0.131951 Eh
Thermal correction to Gibbs Free Energy 0.078898 Eh
Sum of electronic and zero-point Energies -1378.148606 Eh
Sum of electronic and thermal Energies -1378.136686 Eh
Sum of electronic and thermal Enthalpies -1378.135742 Eh
Sum of electronic and thermal Free Energies -1378.188795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4168 -1.5218 -1.7652 2.7274

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2530 -75.5913 -90.2436 -1.4059 -3.9567 1.8211

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