GENERAL INFO

Title: 000256758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H19N3O
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: -1201.96962668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5617 -0.0751 -0.9554 3.6884

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0006 -154.5434 -159.9782 2.8295 4.4544 -9.7682

JOB |

Energies

Energy Value Units
SCF Done: -1201.96963364 Eh
Zero-point correction 0.374921 Eh
Thermal correction to Energy 0.397320 Eh
Thermal correction to Enthalpy 0.398264 Eh
Thermal correction to Gibbs Free Energy 0.321005 Eh
Sum of electronic and zero-point Energies -1201.594712 Eh
Sum of electronic and thermal Energies -1201.572314 Eh
Sum of electronic and thermal Enthalpies -1201.571370 Eh
Sum of electronic and thermal Free Energies -1201.648629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5300 -0.0853 -1.0649 3.6881

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3088 -154.2668 -159.8993 3.2210 5.3445 -9.5664

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