GENERAL INFO

Title: 000164118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 10 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: -2023.70109790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1680 10.0417 -1.0326 10.0961

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9313 -163.8382 -149.1037 -32.3871 -8.1612 0.7628

JOB |

Energies

Energy Value Units
SCF Done: -2023.70113084 Eh
Zero-point correction 0.234181 Eh
Thermal correction to Energy 0.255391 Eh
Thermal correction to Enthalpy 0.256335 Eh
Thermal correction to Gibbs Free Energy 0.182645 Eh
Sum of electronic and zero-point Energies -2023.466950 Eh
Sum of electronic and thermal Energies -2023.445740 Eh
Sum of electronic and thermal Enthalpies -2023.444796 Eh
Sum of electronic and thermal Free Energies -2023.518486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0160 10.0950 0.1494 10.0961

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0581 -162.1926 -147.8230 -34.3387 -10.8025 -0.2328

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