GENERAL INFO

Title: 000006619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -2568.18851788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0286 -4.1812 -0.0724 4.1819

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3159 -153.0474 -153.2921 -0.2174 12.6844 -0.0721

JOB |

Energies

Energy Value Units
SCF Done: -2568.18844173 Eh
Zero-point correction 0.229945 Eh
Thermal correction to Energy 0.250759 Eh
Thermal correction to Enthalpy 0.251703 Eh
Thermal correction to Gibbs Free Energy 0.178739 Eh
Sum of electronic and zero-point Energies -2567.958496 Eh
Sum of electronic and thermal Energies -2567.937683 Eh
Sum of electronic and thermal Enthalpies -2567.936739 Eh
Sum of electronic and thermal Free Energies -2568.009703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 4.1824 -0.0247 4.1824

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5917 -151.6555 -155.0162 -0.0765 -12.2224 -0.0148

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