GENERAL INFO

Title: 000146827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1646.31222396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8962 -1.4477 1.5161 3.5752

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8368 -120.4055 -112.9161 -9.2516 6.8175 -5.0135

JOB |

Energies

Energy Value Units
SCF Done: -1646.31219880 Eh
Zero-point correction 0.211654 Eh
Thermal correction to Energy 0.229546 Eh
Thermal correction to Enthalpy 0.230490 Eh
Thermal correction to Gibbs Free Energy 0.164442 Eh
Sum of electronic and zero-point Energies -1646.100545 Eh
Sum of electronic and thermal Energies -1646.082653 Eh
Sum of electronic and thermal Enthalpies -1646.081708 Eh
Sum of electronic and thermal Free Energies -1646.147757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0377 -0.7741 1.7192 3.5753

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3850 -116.7069 -113.1037 -12.5133 5.4421 -5.2331

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