GENERAL INFO

Title: 000267011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H28N4O4
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: -1411.27951887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5692 -0.2999 0.3430 7.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2956 -203.6078 -169.5473 6.1012 0.0208 2.7009

JOB |

Energies

Energy Value Units
SCF Done: -1411.27935697 Eh
Zero-point correction 0.474432 Eh
Thermal correction to Energy 0.505112 Eh
Thermal correction to Enthalpy 0.506056 Eh
Thermal correction to Gibbs Free Energy 0.410161 Eh
Sum of electronic and zero-point Energies -1410.804925 Eh
Sum of electronic and thermal Energies -1410.774245 Eh
Sum of electronic and thermal Enthalpies -1410.773301 Eh
Sum of electronic and thermal Free Energies -1410.869196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5757 -0.1005 -0.2942 7.5821

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0320 -204.2766 -169.4498 -3.6071 -0.7293 -2.0292

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