GENERAL INFO

Title: 000077718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 16 Cl 2 O 7
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: -2368.89080776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0216 2.5268 -1.1897 2.7930

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7329 -191.7393 -199.7291 2.8580 2.6097 -1.7065

JOB |

Energies

Energy Value Units
SCF Done: -2368.89080817 Eh
Zero-point correction 0.341579 Eh
Thermal correction to Energy 0.372259 Eh
Thermal correction to Enthalpy 0.373203 Eh
Thermal correction to Gibbs Free Energy 0.274578 Eh
Sum of electronic and zero-point Energies -2368.549229 Eh
Sum of electronic and thermal Energies -2368.518550 Eh
Sum of electronic and thermal Enthalpies -2368.517605 Eh
Sum of electronic and thermal Free Energies -2368.616230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -2.5189 -1.2065 2.7929

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5673 -191.8509 -199.9023 2.8851 -2.3768 1.7149

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