GENERAL INFO

Title: 000149052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 17 Cl 1 O 9
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: -2059.78648309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7219 -4.0037 -8.3166 9.2583

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.0076 -185.3390 -201.3235 1.1905 -27.6353 10.0659

JOB |

Energies

Energy Value Units
SCF Done: -2059.78651029 Eh
Zero-point correction 0.362984 Eh
Thermal correction to Energy 0.392250 Eh
Thermal correction to Enthalpy 0.393194 Eh
Thermal correction to Gibbs Free Energy 0.299322 Eh
Sum of electronic and zero-point Energies -2059.423526 Eh
Sum of electronic and thermal Energies -2059.394260 Eh
Sum of electronic and thermal Enthalpies -2059.393316 Eh
Sum of electronic and thermal Free Energies -2059.487189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2790 -5.1398 7.6956 9.2583

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.4589 -184.4686 -205.7745 -7.0349 -30.1499 -11.7868

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