GENERAL INFO

Title: 000211527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H28N4O2
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: -1299.05462229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2412 1.4368 1.2409 6.5236

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1087 -171.8617 -178.1724 27.0650 -8.6905 6.2506

JOB |

Energies

Energy Value Units
SCF Done: -1299.05459144 Eh
Zero-point correction 0.477467 Eh
Thermal correction to Energy 0.504344 Eh
Thermal correction to Enthalpy 0.505289 Eh
Thermal correction to Gibbs Free Energy 0.417908 Eh
Sum of electronic and zero-point Energies -1298.577124 Eh
Sum of electronic and thermal Energies -1298.550247 Eh
Sum of electronic and thermal Enthalpies -1298.549303 Eh
Sum of electronic and thermal Free Energies -1298.636684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3583 1.1993 0.8319 6.5236

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8124 -168.5509 -179.7159 27.0824 -8.0527 7.0623

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