GENERAL INFO

Title: 000002403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 22 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: -1295.55808804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9464 -5.8642 -1.9533 6.2529

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4346 -177.7346 -162.0897 10.6356 11.8405 6.2311

JOB |

Energies

Energy Value Units
SCF Done: -1295.55809214 Eh
Zero-point correction 0.410903 Eh
Thermal correction to Energy 0.437450 Eh
Thermal correction to Enthalpy 0.438394 Eh
Thermal correction to Gibbs Free Energy 0.352461 Eh
Sum of electronic and zero-point Energies -1295.147189 Eh
Sum of electronic and thermal Energies -1295.120642 Eh
Sum of electronic and thermal Enthalpies -1295.119698 Eh
Sum of electronic and thermal Free Energies -1295.205632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5240 6.1416 -1.0500 6.2527

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0432 -180.7486 -172.5640 12.6817 -9.7039 -1.0730

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