GENERAL INFO

Title: 000227059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H4Cl8
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: -4062.68450181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6604 1.7438 -2.0285 2.7553

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3996 -160.8400 -157.5812 4.5784 -0.0686 -0.2048

JOB |

Energies

Energy Value Units
SCF Done: -4062.68451043 Eh
Zero-point correction 0.112709 Eh
Thermal correction to Energy 0.130695 Eh
Thermal correction to Enthalpy 0.131639 Eh
Thermal correction to Gibbs Free Energy 0.065734 Eh
Sum of electronic and zero-point Energies -4062.571801 Eh
Sum of electronic and thermal Energies -4062.553816 Eh
Sum of electronic and thermal Enthalpies -4062.552872 Eh
Sum of electronic and thermal Free Energies -4062.618777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6128 -1.8671 -1.9314 2.7554

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2168 -159.6324 -157.2512 4.5679 0.3067 0.3566

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