GENERAL INFO

Title: 000230130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20Cl4N2O2
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: -2720.40686282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1015 8.6782 -3.2507 10.5784

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8846 -177.2567 -178.6702 -8.5364 1.3353 3.7498

JOB |

Energies

Energy Value Units
SCF Done: -2720.40693769 Eh
Zero-point correction 0.336443 Eh
Thermal correction to Energy 0.362933 Eh
Thermal correction to Enthalpy 0.363877 Eh
Thermal correction to Gibbs Free Energy 0.273824 Eh
Sum of electronic and zero-point Energies -2720.070495 Eh
Sum of electronic and thermal Energies -2720.044005 Eh
Sum of electronic and thermal Enthalpies -2720.043061 Eh
Sum of electronic and thermal Free Energies -2720.133114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3307 8.9472 3.6183 10.5782

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8935 -169.2293 -178.0556 5.4894 -1.9526 -2.4549

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