GENERAL INFO

Title: 000028751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 8 Cl 6
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: -3449.63078609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5358 -2.9158 -0.1011 3.2971

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.6337 -170.4864 -183.8332 3.7477 5.4958 0.9646

JOB |

Energies

Energy Value Units
SCF Done: -3449.63074976 Eh
Zero-point correction 0.198606 Eh
Thermal correction to Energy 0.218998 Eh
Thermal correction to Enthalpy 0.219943 Eh
Thermal correction to Gibbs Free Energy 0.146836 Eh
Sum of electronic and zero-point Energies -3449.432144 Eh
Sum of electronic and thermal Energies -3449.411751 Eh
Sum of electronic and thermal Enthalpies -3449.410807 Eh
Sum of electronic and thermal Free Energies -3449.483913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5609 -2.4820 1.5071 3.2967

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.5218 -173.8168 -179.2471 0.0850 6.0008 -6.7002

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