GENERAL INFO

Title: 000267741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23N5O2
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: -1236.66824556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0681 -0.6314 -0.5675 4.1557

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3087 -137.3111 -153.5326 -13.6138 -0.0213 6.6115

JOB |

Energies

Energy Value Units
SCF Done: -1236.66827461 Eh
Zero-point correction 0.408364 Eh
Thermal correction to Energy 0.435229 Eh
Thermal correction to Enthalpy 0.436173 Eh
Thermal correction to Gibbs Free Energy 0.347589 Eh
Sum of electronic and zero-point Energies -1236.259911 Eh
Sum of electronic and thermal Energies -1236.233046 Eh
Sum of electronic and thermal Enthalpies -1236.232102 Eh
Sum of electronic and thermal Free Energies -1236.320686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0934 -0.4641 0.5495 4.1562

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0463 -138.8102 -152.9629 14.7327 -1.2471 -7.0649

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