GENERAL INFO

Title: 000090113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57569
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: -1378.24289558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4062 -0.2491 1.4809 3.7225

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4978 -85.0211 -83.6514 -1.9590 -7.6914 -2.7152

JOB |

Energies

Energy Value Units
SCF Done: -1378.24287416 Eh
Zero-point correction 0.121822 Eh
Thermal correction to Energy 0.132645 Eh
Thermal correction to Enthalpy 0.133589 Eh
Thermal correction to Gibbs Free Energy 0.083067 Eh
Sum of electronic and zero-point Energies -1378.121052 Eh
Sum of electronic and thermal Energies -1378.110229 Eh
Sum of electronic and thermal Enthalpies -1378.109285 Eh
Sum of electronic and thermal Free Energies -1378.159807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4736 -0.1653 1.3293 3.7229

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8536 -85.4267 -82.2570 -3.1309 -6.7563 -2.3026

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