GENERAL INFO

Title: 000221534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H10Cl2O5
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: -2062.76327759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7270 -8.1850 0.9234 10.6348

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1291 -200.6844 -155.7230 15.8252 2.8128 -0.1138

JOB |

Energies

Energy Value Units
SCF Done: -2062.76319982 Eh
Zero-point correction 0.246732 Eh
Thermal correction to Energy 0.269320 Eh
Thermal correction to Enthalpy 0.270264 Eh
Thermal correction to Gibbs Free Energy 0.193148 Eh
Sum of electronic and zero-point Energies -2062.516468 Eh
Sum of electronic and thermal Energies -2062.493880 Eh
Sum of electronic and thermal Enthalpies -2062.492936 Eh
Sum of electronic and thermal Free Energies -2062.570052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5165 6.1704 -1.5802 10.6350

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3542 -189.7694 -155.8252 -24.3149 -1.7043 3.4740

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