GENERAL INFO

Title: 000260277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159640
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: -1495.64275074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4877 0.5436 -0.2459 1.6029

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1244 -167.9149 -150.1257 -0.7596 -4.9481 2.5045

JOB |

Energies

Energy Value Units
SCF Done: -1495.64266499 Eh
Zero-point correction 0.411836 Eh
Thermal correction to Energy 0.435799 Eh
Thermal correction to Enthalpy 0.436743 Eh
Thermal correction to Gibbs Free Energy 0.353864 Eh
Sum of electronic and zero-point Energies -1495.230829 Eh
Sum of electronic and thermal Energies -1495.206866 Eh
Sum of electronic and thermal Enthalpies -1495.205922 Eh
Sum of electronic and thermal Free Energies -1495.288801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5495 0.3651 -0.1918 1.6034

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6630 -167.8749 -150.3869 -0.0138 -5.4142 2.8777

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