GENERAL INFO

Title: 000247121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10Cl4O3
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: -2642.14156518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0024 3.2623 -0.0034 3.2623

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7383 -158.9010 -153.6175 0.0142 -19.4675 0.0256

JOB |

Energies

Energy Value Units
SCF Done: -2642.14142525 Eh
Zero-point correction 0.213565 Eh
Thermal correction to Energy 0.234421 Eh
Thermal correction to Enthalpy 0.235365 Eh
Thermal correction to Gibbs Free Energy 0.157424 Eh
Sum of electronic and zero-point Energies -2641.927860 Eh
Sum of electronic and thermal Energies -2641.907004 Eh
Sum of electronic and thermal Enthalpies -2641.906060 Eh
Sum of electronic and thermal Free Energies -2641.984002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0037 -3.2618 0.0002 3.2618

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0516 -153.5308 -145.3087 -0.0273 15.8361 0.0068

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