GENERAL INFO

Title: 000258251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21N3O2
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: -1126.06004673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7049 0.6173 2.8409 2.9914

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6173 -141.3375 -161.2004 2.9907 15.6045 1.5368

JOB |

Energies

Energy Value Units
SCF Done: -1126.05998927 Eh
Zero-point correction 0.377176 Eh
Thermal correction to Energy 0.398961 Eh
Thermal correction to Enthalpy 0.399905 Eh
Thermal correction to Gibbs Free Energy 0.324865 Eh
Sum of electronic and zero-point Energies -1125.682814 Eh
Sum of electronic and thermal Energies -1125.661028 Eh
Sum of electronic and thermal Enthalpies -1125.660084 Eh
Sum of electronic and thermal Free Energies -1125.735124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6669 1.4062 -2.5550 2.9917

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1358 -141.3406 -161.6764 -6.8021 13.7932 3.9268

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