GENERAL INFO

Title: 000084753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -2255.68664794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1810 -4.7954 -1.5945 6.5589

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.6552 -181.2529 -191.2066 -11.2904 13.0154 2.2018

JOB |

Energies

Energy Value Units
SCF Done: -2255.68661655 Eh
Zero-point correction 0.331849 Eh
Thermal correction to Energy 0.360649 Eh
Thermal correction to Enthalpy 0.361594 Eh
Thermal correction to Gibbs Free Energy 0.270250 Eh
Sum of electronic and zero-point Energies -2255.354768 Eh
Sum of electronic and thermal Energies -2255.325967 Eh
Sum of electronic and thermal Enthalpies -2255.325023 Eh
Sum of electronic and thermal Free Energies -2255.416366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5278 4.6827 -0.7731 6.5594

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.8156 -180.3479 -190.6346 -7.9282 -15.0765 1.1162

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