GENERAL INFO

Title: 000242759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12Cl2O4
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: -1760.48109784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0870 -3.3295 1.0701 4.6648

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6174 -134.0644 -138.7378 -9.4978 -1.0313 -6.9060

JOB |

Energies

Energy Value Units
SCF Done: -1760.48103645 Eh
Zero-point correction 0.226483 Eh
Thermal correction to Energy 0.246515 Eh
Thermal correction to Enthalpy 0.247459 Eh
Thermal correction to Gibbs Free Energy 0.175540 Eh
Sum of electronic and zero-point Energies -1760.254553 Eh
Sum of electronic and thermal Energies -1760.234521 Eh
Sum of electronic and thermal Enthalpies -1760.233577 Eh
Sum of electronic and thermal Free Energies -1760.305496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7879 -3.5464 -1.1866 4.6645

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5089 -136.2142 -137.8643 6.0385 0.6185 7.4773

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