GENERAL INFO

Title: 000064856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38843
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: -1279.88531860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8134 5.8166 3.1364 6.6582

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3250 -164.8962 -157.4929 9.4334 -5.0449 -5.4623

JOB |

Energies

Energy Value Units
SCF Done: -1279.88513886 Eh
Zero-point correction 0.449670 Eh
Thermal correction to Energy 0.477029 Eh
Thermal correction to Enthalpy 0.477973 Eh
Thermal correction to Gibbs Free Energy 0.387388 Eh
Sum of electronic and zero-point Energies -1279.435469 Eh
Sum of electronic and thermal Energies -1279.408110 Eh
Sum of electronic and thermal Enthalpies -1279.407166 Eh
Sum of electronic and thermal Free Energies -1279.497750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5488 6.0077 2.8183 6.6586

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7015 -166.0208 -157.2978 -1.4485 -10.5947 -5.4081

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