GENERAL INFO

Title: 000036474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23776
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: -2449.21762615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.0003 0.0003 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2328 -131.9817 -131.9293 -2.4136 -0.0002 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2449.21761864 Eh
Zero-point correction 0.124875 Eh
Thermal correction to Energy 0.140327 Eh
Thermal correction to Enthalpy 0.141271 Eh
Thermal correction to Gibbs Free Energy 0.080227 Eh
Sum of electronic and zero-point Energies -2449.092744 Eh
Sum of electronic and thermal Energies -2449.077292 Eh
Sum of electronic and thermal Enthalpies -2449.076347 Eh
Sum of electronic and thermal Free Energies -2449.137392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0003 -0.0003 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2880 -131.9270 -131.9293 2.4332 -0.0002 -0.0002

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