GENERAL INFO

Title: 000156542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 Cl 2 O 4
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: -1837.75864182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2218 2.9889 2.2255 4.9261

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0140 -136.9656 -139.4919 15.5753 3.4622 -6.9038

JOB |

Energies

Energy Value Units
SCF Done: -1837.75865484 Eh
Zero-point correction 0.261849 Eh
Thermal correction to Energy 0.283575 Eh
Thermal correction to Enthalpy 0.284519 Eh
Thermal correction to Gibbs Free Energy 0.206943 Eh
Sum of electronic and zero-point Energies -1837.496806 Eh
Sum of electronic and thermal Energies -1837.475080 Eh
Sum of electronic and thermal Enthalpies -1837.474136 Eh
Sum of electronic and thermal Free Energies -1837.551712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1240 -3.8003 -0.2499 4.9259

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2437 -142.7174 -132.5137 -15.9127 2.0509 -6.2721

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