GENERAL INFO

Title: 000052599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 20 N 4 O 2
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: -1294.28302192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 -0.0133 3.1684 3.1684

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4332 -155.6172 -187.1210 52.2562 0.2873 0.1193

JOB |

Energies

Energy Value Units
SCF Done: -1294.28302320 Eh
Zero-point correction 0.384370 Eh
Thermal correction to Energy 0.410800 Eh
Thermal correction to Enthalpy 0.411744 Eh
Thermal correction to Gibbs Free Energy 0.324519 Eh
Sum of electronic and zero-point Energies -1293.898653 Eh
Sum of electronic and thermal Energies -1293.872223 Eh
Sum of electronic and thermal Enthalpies -1293.871279 Eh
Sum of electronic and thermal Free Energies -1293.958504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0033 3.1684 3.1684

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1448 -155.9052 -186.9458 52.0870 -0.0767 0.0065

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