GENERAL INFO

Title: 000211485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24ClN3O3
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: -1624.91371028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9506 -8.9179 1.7836 9.5612

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1906 -168.4751 -165.3474 4.1350 3.6022 -0.2273

JOB |

Energies

Energy Value Units
SCF Done: -1624.91376574 Eh
Zero-point correction 0.411788 Eh
Thermal correction to Energy 0.437668 Eh
Thermal correction to Enthalpy 0.438612 Eh
Thermal correction to Gibbs Free Energy 0.351219 Eh
Sum of electronic and zero-point Energies -1624.501978 Eh
Sum of electronic and thermal Energies -1624.476098 Eh
Sum of electronic and thermal Enthalpies -1624.475153 Eh
Sum of electronic and thermal Free Energies -1624.562547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1462 8.5688 0.9058 9.5622

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0525 -165.6298 -166.0945 -0.7656 -4.0669 -1.2021

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