GENERAL INFO

Title: 000280009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175018
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: -1570.77064583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3391 0.3039 -1.0963 1.7571

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9392 -168.8549 -153.8192 15.5556 0.4462 -10.5336

JOB |

Energies

Energy Value Units
SCF Done: -1570.77062894 Eh
Zero-point correction 0.415435 Eh
Thermal correction to Energy 0.440740 Eh
Thermal correction to Enthalpy 0.441684 Eh
Thermal correction to Gibbs Free Energy 0.355647 Eh
Sum of electronic and zero-point Energies -1570.355194 Eh
Sum of electronic and thermal Energies -1570.329889 Eh
Sum of electronic and thermal Enthalpies -1570.328945 Eh
Sum of electronic and thermal Free Energies -1570.414981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3583 -0.1368 -1.1065 1.7573

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6022 -170.8138 -149.9297 14.4936 3.9894 5.9936

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