GENERAL INFO

Title: 000259162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160500
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: -1955.05018811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1925 0.0008 -0.0003 0.1925

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7578 -163.1479 -196.7999 0.0049 0.0830 15.3062

JOB |

Energies

Energy Value Units
SCF Done: -1955.05007963 Eh
Zero-point correction 0.404549 Eh
Thermal correction to Energy 0.428353 Eh
Thermal correction to Enthalpy 0.429297 Eh
Thermal correction to Gibbs Free Energy 0.350162 Eh
Sum of electronic and zero-point Energies -1954.645531 Eh
Sum of electronic and thermal Energies -1954.621727 Eh
Sum of electronic and thermal Enthalpies -1954.620783 Eh
Sum of electronic and thermal Free Energies -1954.699918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 -0.1916 0.0015 0.1916

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.1129 -161.9221 -177.8317 0.1051 22.6448 -0.0796

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