GENERAL INFO

Title: 000104913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 14 Cl 2 O 7
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: -2367.69590351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -2.3621 -2.8228 3.6807

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5999 -176.9561 -220.3787 -0.0025 -0.0042 -25.6955

JOB |

Energies

Energy Value Units
SCF Done: -2367.69590247 Eh
Zero-point correction 0.319336 Eh
Thermal correction to Energy 0.348843 Eh
Thermal correction to Enthalpy 0.349787 Eh
Thermal correction to Gibbs Free Energy 0.254952 Eh
Sum of electronic and zero-point Energies -2367.376567 Eh
Sum of electronic and thermal Energies -2367.347060 Eh
Sum of electronic and thermal Enthalpies -2367.346116 Eh
Sum of electronic and thermal Free Energies -2367.440951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.3683 2.8176 3.6807

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6000 -177.3569 -220.7416 0.0022 0.0004 26.1627

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