GENERAL INFO

Title: 000000066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 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: -1225.81262990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2351 1.2277 0.0000 1.7415

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2106 -62.2487 -68.3946 2.4413 -0.0003 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1225.81266313 Eh
Zero-point correction 0.083108 Eh
Thermal correction to Energy 0.091161 Eh
Thermal correction to Enthalpy 0.092105 Eh
Thermal correction to Gibbs Free Energy 0.049542 Eh
Sum of electronic and zero-point Energies -1225.729555 Eh
Sum of electronic and thermal Energies -1225.721502 Eh
Sum of electronic and thermal Enthalpies -1225.720558 Eh
Sum of electronic and thermal Free Energies -1225.763121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3364 -1.1165 0.0000 1.7414

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5803 -61.9251 -68.3944 -2.0970 0.0002 -0.0001

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