GENERAL INFO

Title: 000256757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H21N3O
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: -1127.05805879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3776 1.0228 -0.5434 3.5707

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9034 -151.8479 -150.1851 2.7337 -2.0327 5.2698

JOB |

Energies

Energy Value Units
SCF Done: -1127.05795772 Eh
Zero-point correction 0.382904 Eh
Thermal correction to Energy 0.406405 Eh
Thermal correction to Enthalpy 0.407350 Eh
Thermal correction to Gibbs Free Energy 0.326629 Eh
Sum of electronic and zero-point Energies -1126.675054 Eh
Sum of electronic and thermal Energies -1126.651552 Eh
Sum of electronic and thermal Enthalpies -1126.650608 Eh
Sum of electronic and thermal Free Energies -1126.731329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3420 -1.1428 0.5229 3.5704

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5248 -153.2715 -148.4774 -3.6742 2.7878 4.5940

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