GENERAL INFO

Title: 000274111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H24N4O2
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: -1258.63204853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2807 -1.2456 -0.8699 5.4949

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8977 -161.8645 -167.8599 13.3474 15.4418 5.4149

JOB |

Energies

Energy Value Units
SCF Done: -1258.63198889 Eh
Zero-point correction 0.425362 Eh
Thermal correction to Energy 0.451277 Eh
Thermal correction to Enthalpy 0.452221 Eh
Thermal correction to Gibbs Free Energy 0.364707 Eh
Sum of electronic and zero-point Energies -1258.206627 Eh
Sum of electronic and thermal Energies -1258.180712 Eh
Sum of electronic and thermal Enthalpies -1258.179768 Eh
Sum of electronic and thermal Free Energies -1258.267282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2916 -1.4828 0.0204 5.4954

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2319 -157.8816 -170.7574 18.6913 7.4085 0.2434

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