GENERAL INFO

Title: 000051530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 N 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: -1109.57572206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7922 -1.5687 -1.6061 5.2920

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2568 -145.0139 -160.8482 4.6445 -3.9615 4.2055

JOB |

Energies

Energy Value Units
SCF Done: -1109.57568637 Eh
Zero-point correction 0.441818 Eh
Thermal correction to Energy 0.465896 Eh
Thermal correction to Enthalpy 0.466841 Eh
Thermal correction to Gibbs Free Energy 0.385711 Eh
Sum of electronic and zero-point Energies -1109.133868 Eh
Sum of electronic and thermal Energies -1109.109790 Eh
Sum of electronic and thermal Enthalpies -1109.108846 Eh
Sum of electronic and thermal Free Energies -1109.189975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8284 4.9143 -0.7152 5.2920

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6352 -156.9252 -162.9728 7.9318 1.4998 -4.4388

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