GENERAL INFO

Title: 000260279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159645
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: -1570.77340964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3447 0.4197 -0.0969 1.4120

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1228 -169.0600 -149.9258 16.3303 -21.8667 -2.8551

JOB |

Energies

Energy Value Units
SCF Done: -1570.77344940 Eh
Zero-point correction 0.415598 Eh
Thermal correction to Energy 0.440945 Eh
Thermal correction to Enthalpy 0.441889 Eh
Thermal correction to Gibbs Free Energy 0.355506 Eh
Sum of electronic and zero-point Energies -1570.357851 Eh
Sum of electronic and thermal Energies -1570.332504 Eh
Sum of electronic and thermal Enthalpies -1570.331560 Eh
Sum of electronic and thermal Free Energies -1570.417944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3372 0.4446 0.0806 1.4115

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.5339 -162.8810 -155.2861 23.3601 -12.4868 -9.4412

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