GENERAL INFO

Title: 000256870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24Cl2N2O2
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: -1955.07489677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7884 1.8352 -0.3954 2.0361

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5482 -175.3916 -171.3762 -12.0162 -3.5878 2.7584

JOB |

Energies

Energy Value Units
SCF Done: -1955.07490891 Eh
Zero-point correction 0.402860 Eh
Thermal correction to Energy 0.429685 Eh
Thermal correction to Enthalpy 0.430629 Eh
Thermal correction to Gibbs Free Energy 0.338444 Eh
Sum of electronic and zero-point Energies -1954.672049 Eh
Sum of electronic and thermal Energies -1954.645224 Eh
Sum of electronic and thermal Enthalpies -1954.644280 Eh
Sum of electronic and thermal Free Energies -1954.736465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8183 1.8535 -0.1962 2.0356

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2638 -176.3753 -170.8611 -10.0150 -4.9935 2.0690

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