GENERAL INFO

Title: 000256525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21N3O
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: -1050.88378238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1670 -0.2263 -0.0722 3.1758

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0404 -138.0203 -135.3763 -7.5252 2.5382 1.3179

JOB |

Energies

Energy Value Units
SCF Done: -1050.88380173 Eh
Zero-point correction 0.372681 Eh
Thermal correction to Energy 0.394964 Eh
Thermal correction to Enthalpy 0.395908 Eh
Thermal correction to Gibbs Free Energy 0.319966 Eh
Sum of electronic and zero-point Energies -1050.511121 Eh
Sum of electronic and thermal Energies -1050.488838 Eh
Sum of electronic and thermal Enthalpies -1050.487894 Eh
Sum of electronic and thermal Free Energies -1050.563836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0714 -0.6364 -0.5000 3.1762

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9086 -143.5326 -134.7500 -11.2988 -0.5416 -0.5676

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