GENERAL INFO

Title: 000217107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23N3O2
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: -1127.27816826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3414 4.5437 0.1385 6.2859

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7348 -156.5751 -154.2917 -1.3311 -6.0132 2.8056

JOB |

Energies

Energy Value Units
SCF Done: -1127.27816183 Eh
Zero-point correction 0.402379 Eh
Thermal correction to Energy 0.424691 Eh
Thermal correction to Enthalpy 0.425635 Eh
Thermal correction to Gibbs Free Energy 0.348842 Eh
Sum of electronic and zero-point Energies -1126.875783 Eh
Sum of electronic and thermal Energies -1126.853471 Eh
Sum of electronic and thermal Enthalpies -1126.852527 Eh
Sum of electronic and thermal Free Energies -1126.929320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7748 3.5305 -2.0610 6.2857

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8190 -157.5328 -152.3637 -4.7452 -5.8767 -0.4802

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