GENERAL INFO

Title: 000274578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H17N3O
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: -1086.58412622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6595 -3.0579 0.1134 4.7703

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2689 -134.8278 -159.0438 27.9676 -1.3305 -1.1472

JOB |

Energies

Energy Value Units
SCF Done: -1086.58413959 Eh
Zero-point correction 0.331922 Eh
Thermal correction to Energy 0.352747 Eh
Thermal correction to Enthalpy 0.353691 Eh
Thermal correction to Gibbs Free Energy 0.279600 Eh
Sum of electronic and zero-point Energies -1086.252217 Eh
Sum of electronic and thermal Energies -1086.231392 Eh
Sum of electronic and thermal Enthalpies -1086.230448 Eh
Sum of electronic and thermal Free Energies -1086.304540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7686 -2.9249 0.0200 4.7705

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6784 -136.3995 -159.0964 -26.0281 0.1919 -0.0105

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