GENERAL INFO

Title: 000104034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 2 Cl 2 O 3
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: -1451.03129427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0708 -0.6209 -0.0002 5.1087

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1325 -93.6650 -85.2438 -0.4951 0.0008 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1451.03128826 Eh
Zero-point correction 0.080166 Eh
Thermal correction to Energy 0.090746 Eh
Thermal correction to Enthalpy 0.091690 Eh
Thermal correction to Gibbs Free Energy 0.042747 Eh
Sum of electronic and zero-point Energies -1450.951122 Eh
Sum of electronic and thermal Energies -1450.940543 Eh
Sum of electronic and thermal Enthalpies -1450.939598 Eh
Sum of electronic and thermal Free Energies -1450.988542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8449 1.6198 0.0002 5.1085

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1232 -94.4487 -85.2439 -1.9710 -0.0011 0.0013

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