GENERAL INFO

Title: 000104482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 Cl 2 O 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: -2065.37338249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2200 -2.6868 1.4792 6.0544

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2578 -150.9776 -168.4732 19.5816 24.4329 -4.9113

JOB |

Energies

Energy Value Units
SCF Done: -2065.37329575 Eh
Zero-point correction 0.304491 Eh
Thermal correction to Energy 0.330641 Eh
Thermal correction to Enthalpy 0.331585 Eh
Thermal correction to Gibbs Free Energy 0.243107 Eh
Sum of electronic and zero-point Energies -2065.068805 Eh
Sum of electronic and thermal Energies -2065.042655 Eh
Sum of electronic and thermal Enthalpies -2065.041711 Eh
Sum of electronic and thermal Free Energies -2065.130188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9721 -2.6485 2.2177 6.0543

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2799 -150.2387 -162.6983 25.9611 16.8331 -5.7996

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