GENERAL INFO

Title: 000241379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10Cl2O6
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: -1947.67503394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6653 1.6343 0.8620 4.1047

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0176 -159.8594 -139.0047 10.3606 -0.9589 -2.8460

JOB |

Energies

Energy Value Units
SCF Done: -1947.67502953 Eh
Zero-point correction 0.221242 Eh
Thermal correction to Energy 0.242266 Eh
Thermal correction to Enthalpy 0.243210 Eh
Thermal correction to Gibbs Free Energy 0.167719 Eh
Sum of electronic and zero-point Energies -1947.453788 Eh
Sum of electronic and thermal Energies -1947.432763 Eh
Sum of electronic and thermal Enthalpies -1947.431819 Eh
Sum of electronic and thermal Free Energies -1947.507310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8629 -1.0813 0.8683 4.1043

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7426 -161.8382 -139.1125 6.2808 0.8527 3.6407

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