GENERAL INFO

Title: 000138423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 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: -1299.71647413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 2.0600 -0.0006 2.0600

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8858 -62.2527 -69.1194 -0.0008 -0.0014 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1299.71647413 Eh
Zero-point correction 0.063593 Eh
Thermal correction to Energy 0.072411 Eh
Thermal correction to Enthalpy 0.073355 Eh
Thermal correction to Gibbs Free Energy 0.028502 Eh
Sum of electronic and zero-point Energies -1299.652882 Eh
Sum of electronic and thermal Energies -1299.644063 Eh
Sum of electronic and thermal Enthalpies -1299.643119 Eh
Sum of electronic and thermal Free Energies -1299.687972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 2.0600 -0.0006 2.0600

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8858 -60.3066 -69.1194 -0.0004 -0.0014 0.0009

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