GENERAL INFO

Title: 000018909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 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: -1300.95134721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0915 -3.0341 0.0001 4.3317

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4269 -63.8777 -73.6664 7.2453 0.0000 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1300.95134671 Eh
Zero-point correction 0.086565 Eh
Thermal correction to Energy 0.095997 Eh
Thermal correction to Enthalpy 0.096941 Eh
Thermal correction to Gibbs Free Energy 0.051502 Eh
Sum of electronic and zero-point Energies -1300.864782 Eh
Sum of electronic and thermal Energies -1300.855350 Eh
Sum of electronic and thermal Enthalpies -1300.854406 Eh
Sum of electronic and thermal Free Energies -1300.899844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1509 2.9725 0.0001 4.3318

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9479 -64.2775 -73.6664 8.8543 0.0000 0.0002

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