GENERAL INFO

Title: 000224459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25ClN2O3
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: -1570.76076793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7770 1.0570 3.7041 3.9295

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8586 -167.3160 -158.2057 -0.6486 -0.5950 -5.1440

JOB |

Energies

Energy Value Units
SCF Done: -1570.76085885 Eh
Zero-point correction 0.416040 Eh
Thermal correction to Energy 0.441073 Eh
Thermal correction to Enthalpy 0.442017 Eh
Thermal correction to Gibbs Free Energy 0.358781 Eh
Sum of electronic and zero-point Energies -1570.344819 Eh
Sum of electronic and thermal Energies -1570.319786 Eh
Sum of electronic and thermal Enthalpies -1570.318842 Eh
Sum of electronic and thermal Free Energies -1570.402078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3631 -0.1497 -3.6825 3.9296

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0524 -163.7784 -160.3774 -1.0959 0.2831 7.0659

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