GENERAL INFO

Title: 000053220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33492
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: -1646.23462378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6853 0.4905 -4.0992 6.2447

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9723 -114.0932 -111.1055 -1.1430 -9.8682 -0.3248

JOB |

Energies

Energy Value Units
SCF Done: -1646.23464794 Eh
Zero-point correction 0.208099 Eh
Thermal correction to Energy 0.227859 Eh
Thermal correction to Enthalpy 0.228803 Eh
Thermal correction to Gibbs Free Energy 0.158580 Eh
Sum of electronic and zero-point Energies -1646.026549 Eh
Sum of electronic and thermal Energies -1646.006789 Eh
Sum of electronic and thermal Enthalpies -1646.005845 Eh
Sum of electronic and thermal Free Energies -1646.076068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7666 -0.1661 4.0310 6.2447

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6851 -114.2341 -111.2264 0.7111 9.5500 -0.4974

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