GENERAL INFO

Title: 000050433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 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: -1953.10897521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7558 4.2500 0.0191 5.6718

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0483 -153.7771 -158.4638 5.5995 -1.0555 -1.2725

JOB |

Energies

Energy Value Units
SCF Done: -1953.10894134 Eh
Zero-point correction 0.300267 Eh
Thermal correction to Energy 0.325365 Eh
Thermal correction to Enthalpy 0.326310 Eh
Thermal correction to Gibbs Free Energy 0.243120 Eh
Sum of electronic and zero-point Energies -1952.808674 Eh
Sum of electronic and thermal Energies -1952.783576 Eh
Sum of electronic and thermal Enthalpies -1952.782632 Eh
Sum of electronic and thermal Free Energies -1952.865821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4800 -4.4406 0.5801 5.6715

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1913 -154.8023 -158.3444 -3.8382 0.4052 -1.3368

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