GENERAL INFO

Title: 000077771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55594
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: -1378.25243239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9224 1.6825 0.1521 1.9248

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6482 -78.3552 -84.1025 -5.9825 -0.4248 0.5787

JOB |

Energies

Energy Value Units
SCF Done: -1378.25244545 Eh
Zero-point correction 0.120080 Eh
Thermal correction to Energy 0.131535 Eh
Thermal correction to Enthalpy 0.132479 Eh
Thermal correction to Gibbs Free Energy 0.080115 Eh
Sum of electronic and zero-point Energies -1378.132365 Eh
Sum of electronic and thermal Energies -1378.120911 Eh
Sum of electronic and thermal Enthalpies -1378.119966 Eh
Sum of electronic and thermal Free Energies -1378.172331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8488 -1.7273 0.0115 1.9247

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9874 -79.4653 -84.1588 7.1935 -0.0497 -0.0772

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