GENERAL INFO

Title: 000297757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N2
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: -765.876784156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1774 1.1376 1.5139 4.5865

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4737 -103.3710 -115.9360 -3.8663 -2.0344 2.4423

JOB |

Energies

Energy Value Units
SCF Done: -765.876771392 Eh
Zero-point correction 0.283287 Eh
Thermal correction to Energy 0.299783 Eh
Thermal correction to Enthalpy 0.300728 Eh
Thermal correction to Gibbs Free Energy 0.238669 Eh
Sum of electronic and zero-point Energies -765.593484 Eh
Sum of electronic and thermal Energies -765.576988 Eh
Sum of electronic and thermal Enthalpies -765.576044 Eh
Sum of electronic and thermal Free Energies -765.638103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3868 -0.1559 1.3284 4.5862

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5476 -103.2389 -116.4722 3.0817 -0.9918 0.7392

Report data Creative Commons License
This HTML file Creative Commons License