GENERAL INFO

Title: 000290831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H27N3O4
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: -1279.83780329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5948 0.8476 0.5046 2.7760

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9035 -152.2586 -171.8794 15.0971 6.7018 4.4829

JOB |

Energies

Energy Value Units
SCF Done: -1279.83779061 Eh
Zero-point correction 0.447258 Eh
Thermal correction to Energy 0.475291 Eh
Thermal correction to Enthalpy 0.476235 Eh
Thermal correction to Gibbs Free Energy 0.385255 Eh
Sum of electronic and zero-point Energies -1279.390533 Eh
Sum of electronic and thermal Energies -1279.362500 Eh
Sum of electronic and thermal Enthalpies -1279.361556 Eh
Sum of electronic and thermal Free Energies -1279.452536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6194 0.7982 -0.4523 2.7754

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4951 -152.9787 -172.2780 -15.8621 5.4580 -0.9341

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