GENERAL INFO

Title: 000149478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 30 N 4 O 1
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: -1225.15838059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3157 -1.6040 -0.2378 2.0882

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5992 -159.1892 -169.6222 -21.4006 -8.4660 13.5469

JOB |

Energies

Energy Value Units
SCF Done: -1225.15834768 Eh
Zero-point correction 0.493597 Eh
Thermal correction to Energy 0.522348 Eh
Thermal correction to Enthalpy 0.523292 Eh
Thermal correction to Gibbs Free Energy 0.431496 Eh
Sum of electronic and zero-point Energies -1224.664750 Eh
Sum of electronic and thermal Energies -1224.636000 Eh
Sum of electronic and thermal Enthalpies -1224.635056 Eh
Sum of electronic and thermal Free Energies -1224.726852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2732 -1.5929 0.4481 2.0879

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0525 -152.6292 -176.2571 -21.8973 -2.2316 10.8028

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