GENERAL INFO

Title: 000156144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94679
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: -1837.75886802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9724 2.6292 1.6838 5.0525

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0026 -140.2235 -140.5005 2.9702 16.5153 -4.7254

JOB |

Energies

Energy Value Units
SCF Done: -1837.75883823 Eh
Zero-point correction 0.261896 Eh
Thermal correction to Energy 0.283605 Eh
Thermal correction to Enthalpy 0.284549 Eh
Thermal correction to Gibbs Free Energy 0.207148 Eh
Sum of electronic and zero-point Energies -1837.496942 Eh
Sum of electronic and thermal Energies -1837.475233 Eh
Sum of electronic and thermal Enthalpies -1837.474289 Eh
Sum of electronic and thermal Free Energies -1837.551690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0480 -1.1643 -2.7899 5.0523

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3346 -135.3672 -143.8714 4.0095 -16.7715 -4.2565

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