GENERAL INFO

Title: 000040618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -1722.41985230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2244 7.8061 0.0764 8.1172

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0476 -126.3925 -122.2794 -3.5122 -0.3598 -0.7454

JOB |

Energies

Energy Value Units
SCF Done: -1722.41984084 Eh
Zero-point correction 0.222691 Eh
Thermal correction to Energy 0.241700 Eh
Thermal correction to Enthalpy 0.242645 Eh
Thermal correction to Gibbs Free Energy 0.172658 Eh
Sum of electronic and zero-point Energies -1722.197149 Eh
Sum of electronic and thermal Energies -1722.178141 Eh
Sum of electronic and thermal Enthalpies -1722.177196 Eh
Sum of electronic and thermal Free Energies -1722.247183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4124 -7.7505 -0.0362 8.1174

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8868 -121.0787 -122.2570 4.3146 0.4249 -0.2546

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