GENERAL INFO

Title: 000292908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9Cl3O
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: -2031.26792568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9424 -3.0728 1.2100 3.4343

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8684 -131.3944 -133.5121 1.9387 -1.6498 -2.2731

JOB |

Energies

Energy Value Units
SCF Done: -2031.26792679 Eh
Zero-point correction 0.191397 Eh
Thermal correction to Energy 0.208661 Eh
Thermal correction to Enthalpy 0.209605 Eh
Thermal correction to Gibbs Free Energy 0.141828 Eh
Sum of electronic and zero-point Energies -2031.076530 Eh
Sum of electronic and thermal Energies -2031.059266 Eh
Sum of electronic and thermal Enthalpies -2031.058322 Eh
Sum of electronic and thermal Free Energies -2031.126099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6930 -3.3633 -0.0249 3.4340

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5585 -129.5570 -134.7582 1.0835 -0.5741 -0.5559

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