GENERAL INFO

Title: 000288843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H17N3O2
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: -1161.64607051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2768 -1.5407 -3.1151 3.7024

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1188 -149.5016 -156.7107 -13.5054 15.8711 5.0140

JOB |

Energies

Energy Value Units
SCF Done: -1161.64606532 Eh
Zero-point correction 0.338322 Eh
Thermal correction to Energy 0.359074 Eh
Thermal correction to Enthalpy 0.360018 Eh
Thermal correction to Gibbs Free Energy 0.286931 Eh
Sum of electronic and zero-point Energies -1161.307743 Eh
Sum of electronic and thermal Energies -1161.286991 Eh
Sum of electronic and thermal Enthalpies -1161.286047 Eh
Sum of electronic and thermal Free Energies -1161.359135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3292 -1.5660 3.0806 3.7026

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1435 -149.6317 -156.2797 13.5602 15.6890 -4.8422

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