GENERAL INFO

Title: 000229961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12Cl2O4
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: -1798.51728952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8926 -2.7722 -0.5225 5.6476

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6640 -127.4288 -137.6678 9.9313 -0.6769 1.7626

JOB |

Energies

Energy Value Units
SCF Done: -1798.51732049 Eh
Zero-point correction 0.235765 Eh
Thermal correction to Energy 0.255313 Eh
Thermal correction to Enthalpy 0.256257 Eh
Thermal correction to Gibbs Free Energy 0.184022 Eh
Sum of electronic and zero-point Energies -1798.281555 Eh
Sum of electronic and thermal Energies -1798.262007 Eh
Sum of electronic and thermal Enthalpies -1798.261063 Eh
Sum of electronic and thermal Free Energies -1798.333298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0149 2.3773 1.0482 5.6480

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7389 -128.9947 -137.3425 12.7650 1.0420 1.6289

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