GENERAL INFO

Title: 000122223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 N 6 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: -1444.69267602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0687 -3.9675 0.7730 5.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1629 -162.0635 -203.8876 10.3631 5.8978 5.0668

JOB |

Energies

Energy Value Units
SCF Done: -1444.69268083 Eh
Zero-point correction 0.481237 Eh
Thermal correction to Energy 0.510723 Eh
Thermal correction to Enthalpy 0.511667 Eh
Thermal correction to Gibbs Free Energy 0.419518 Eh
Sum of electronic and zero-point Energies -1444.211444 Eh
Sum of electronic and thermal Energies -1444.181958 Eh
Sum of electronic and thermal Enthalpies -1444.181014 Eh
Sum of electronic and thermal Free Energies -1444.273163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8795 -0.6430 4.1289 5.0748

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4048 -188.6325 -173.5409 14.3239 -3.7160 -19.7451

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