GENERAL INFO

Title: 000280523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H27N5
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: -1088.74828875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1786 2.3492 -0.9007 4.0538

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8563 -154.6944 -147.6343 -5.5636 -0.4502 2.8837

JOB |

Energies

Energy Value Units
SCF Done: -1088.74826340 Eh
Zero-point correction 0.443606 Eh
Thermal correction to Energy 0.468456 Eh
Thermal correction to Enthalpy 0.469400 Eh
Thermal correction to Gibbs Free Energy 0.385878 Eh
Sum of electronic and zero-point Energies -1088.304658 Eh
Sum of electronic and thermal Energies -1088.279808 Eh
Sum of electronic and thermal Enthalpies -1088.278863 Eh
Sum of electronic and thermal Free Energies -1088.362386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1919 -2.4701 0.3780 4.0537

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4619 -155.3776 -146.6761 4.9669 1.7175 0.9844

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