GENERAL INFO

Title: 000085809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1723.58417145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9297 -2.0001 -1.7900 6.5089

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3059 -129.5720 -126.2984 -4.3747 0.5613 -3.4618

JOB |

Energies

Energy Value Units
SCF Done: -1723.58421458 Eh
Zero-point correction 0.247281 Eh
Thermal correction to Energy 0.266213 Eh
Thermal correction to Enthalpy 0.267157 Eh
Thermal correction to Gibbs Free Energy 0.195278 Eh
Sum of electronic and zero-point Energies -1723.336933 Eh
Sum of electronic and thermal Energies -1723.318002 Eh
Sum of electronic and thermal Enthalpies -1723.317058 Eh
Sum of electronic and thermal Free Energies -1723.388936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9329 -2.3354 -1.3073 6.5087

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9635 -130.7348 -124.4506 -2.8328 3.1107 -1.9665

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