GENERAL INFO

Title: 000038526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Cl 4 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: -2449.21072549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0004 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3706 -141.2348 -131.9607 -0.0011 0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2449.21072549 Eh
Zero-point correction 0.125047 Eh
Thermal correction to Energy 0.140508 Eh
Thermal correction to Enthalpy 0.141453 Eh
Thermal correction to Gibbs Free Energy 0.080566 Eh
Sum of electronic and zero-point Energies -2449.085678 Eh
Sum of electronic and thermal Energies -2449.070217 Eh
Sum of electronic and thermal Enthalpies -2449.069273 Eh
Sum of electronic and thermal Free Energies -2449.130160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0004 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3705 -141.2348 -131.9606 -0.0002 -0.0002 0.0001

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