GENERAL INFO

Title: 000210117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 3 O 4
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: -1279.88754268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0459 -0.9152 -0.0389 2.2416

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3563 -168.8537 -157.0443 15.5896 -4.0263 -0.8607

JOB |

Energies

Energy Value Units
SCF Done: -1279.88754100 Eh
Zero-point correction 0.449896 Eh
Thermal correction to Energy 0.478433 Eh
Thermal correction to Enthalpy 0.479377 Eh
Thermal correction to Gibbs Free Energy 0.387699 Eh
Sum of electronic and zero-point Energies -1279.437645 Eh
Sum of electronic and thermal Energies -1279.409108 Eh
Sum of electronic and thermal Enthalpies -1279.408164 Eh
Sum of electronic and thermal Free Energies -1279.499842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0670 0.8656 -0.0409 2.2413

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0733 -167.9912 -156.9675 15.8496 4.1078 0.9858

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