GENERAL INFO

Title: 000269703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25ClN2O2
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: -1495.64300395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9794 1.8393 -1.9303 2.8405

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0132 -161.0133 -147.5594 -11.0837 8.8358 -1.2560

JOB |

Energies

Energy Value Units
SCF Done: -1495.64299083 Eh
Zero-point correction 0.411226 Eh
Thermal correction to Energy 0.435733 Eh
Thermal correction to Enthalpy 0.436677 Eh
Thermal correction to Gibbs Free Energy 0.351816 Eh
Sum of electronic and zero-point Energies -1495.231765 Eh
Sum of electronic and thermal Energies -1495.207258 Eh
Sum of electronic and thermal Enthalpies -1495.206314 Eh
Sum of electronic and thermal Free Energies -1495.291175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0368 2.3269 -1.2571 2.8408

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6690 -158.4749 -149.0083 -11.9716 4.0246 -5.5992

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