GENERAL INFO

Title: 000231676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21N3O
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: -898.690053434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2187 -3.6896 0.2687 6.3969

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1513 -126.2433 -122.3498 -10.0769 -3.3635 -1.7698

JOB |

Energies

Energy Value Units
SCF Done: -898.689954548 Eh
Zero-point correction 0.349621 Eh
Thermal correction to Energy 0.368562 Eh
Thermal correction to Enthalpy 0.369506 Eh
Thermal correction to Gibbs Free Energy 0.298797 Eh
Sum of electronic and zero-point Energies -898.340334 Eh
Sum of electronic and thermal Energies -898.321393 Eh
Sum of electronic and thermal Enthalpies -898.320449 Eh
Sum of electronic and thermal Free Energies -898.391158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1970 -3.6563 -0.7363 6.3968

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4342 -126.5808 -122.0990 10.0179 -1.4834 0.9601

Report data Creative Commons License
This HTML file Creative Commons License