GENERAL INFO

Title: 000260046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159825
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: -1086.59802548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4623 -2.5009 -0.5531 3.5529

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8359 -154.3455 -143.9472 -4.4106 -3.7963 4.7699

JOB |

Energies

Energy Value Units
SCF Done: -1086.59802645 Eh
Zero-point correction 0.331667 Eh
Thermal correction to Energy 0.352924 Eh
Thermal correction to Enthalpy 0.353868 Eh
Thermal correction to Gibbs Free Energy 0.278569 Eh
Sum of electronic and zero-point Energies -1086.266359 Eh
Sum of electronic and thermal Energies -1086.245103 Eh
Sum of electronic and thermal Enthalpies -1086.244159 Eh
Sum of electronic and thermal Free Energies -1086.319457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4509 2.3687 -1.0046 3.5535

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9500 -155.9300 -142.5863 -3.6460 4.5542 -2.5438

Report data Creative Commons License
This HTML file Creative Commons License