GENERAL INFO

Title: 000064869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 20 N 4 O 4
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: -1520.61129024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5478 -0.0742 -0.9907 2.7347

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4959 -175.2424 -209.5571 -10.1608 -2.8129 5.4115

JOB |

Energies

Energy Value Units
SCF Done: -1520.61127845 Eh
Zero-point correction 0.403197 Eh
Thermal correction to Energy 0.432738 Eh
Thermal correction to Enthalpy 0.433682 Eh
Thermal correction to Gibbs Free Energy 0.337468 Eh
Sum of electronic and zero-point Energies -1520.208082 Eh
Sum of electronic and thermal Energies -1520.178541 Eh
Sum of electronic and thermal Enthalpies -1520.177597 Eh
Sum of electronic and thermal Free Energies -1520.273810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3647 -1.2651 0.5323 2.7342

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8606 -177.9374 -202.5744 -8.9896 -19.5227 -3.8627

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