GENERAL INFO

Title: 000103400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1532.11391871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5177 1.9289 -0.0407 6.7973

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9734 -96.0327 -96.3798 -1.8555 3.8527 -1.3808

JOB |

Energies

Energy Value Units
SCF Done: -1532.11382627 Eh
Zero-point correction 0.193624 Eh
Thermal correction to Energy 0.209495 Eh
Thermal correction to Enthalpy 0.210439 Eh
Thermal correction to Gibbs Free Energy 0.148750 Eh
Sum of electronic and zero-point Energies -1531.920202 Eh
Sum of electronic and thermal Energies -1531.904331 Eh
Sum of electronic and thermal Enthalpies -1531.903387 Eh
Sum of electronic and thermal Free Energies -1531.965076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6825 -1.2064 0.3061 6.7974

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9270 -96.2516 -96.1459 4.4063 -2.7211 -0.8952

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