GENERAL INFO

Title: 000028051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1340.19187219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8505 -0.5560 0.0002 4.8823

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6066 -84.6175 -79.6920 -3.4713 -0.0003 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1340.19189068 Eh
Zero-point correction 0.114694 Eh
Thermal correction to Energy 0.125547 Eh
Thermal correction to Enthalpy 0.126491 Eh
Thermal correction to Gibbs Free Energy 0.077462 Eh
Sum of electronic and zero-point Energies -1340.077197 Eh
Sum of electronic and thermal Energies -1340.066344 Eh
Sum of electronic and thermal Enthalpies -1340.065400 Eh
Sum of electronic and thermal Free Energies -1340.114428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1740 3.7098 0.0001 4.8823

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5114 -65.3119 -79.6920 -9.0152 0.0000 0.0004

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