GENERAL INFO

Title: 000230129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24Cl4N2O2
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: -2798.90898901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6764 8.4244 -2.6661 8.8620

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.9135 -192.8680 -178.9730 0.8465 -11.9580 3.6806

JOB |

Energies

Energy Value Units
SCF Done: -2798.90893520 Eh
Zero-point correction 0.392006 Eh
Thermal correction to Energy 0.420575 Eh
Thermal correction to Enthalpy 0.421519 Eh
Thermal correction to Gibbs Free Energy 0.326655 Eh
Sum of electronic and zero-point Energies -2798.516929 Eh
Sum of electronic and thermal Energies -2798.488360 Eh
Sum of electronic and thermal Enthalpies -2798.487416 Eh
Sum of electronic and thermal Free Energies -2798.582280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4783 7.4491 -4.7771 8.8622

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.4045 -185.2653 -184.0422 -9.6075 -13.3442 2.4804

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