GENERAL INFO

Title: 000284713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2O
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: -764.850462209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2638 1.2335 1.7214 2.4661

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0336 -101.3214 -106.7531 -2.0009 2.5041 2.2909

JOB |

Energies

Energy Value Units
SCF Done: -764.850465548 Eh
Zero-point correction 0.272599 Eh
Thermal correction to Energy 0.290026 Eh
Thermal correction to Enthalpy 0.290970 Eh
Thermal correction to Gibbs Free Energy 0.226551 Eh
Sum of electronic and zero-point Energies -764.577866 Eh
Sum of electronic and thermal Energies -764.560440 Eh
Sum of electronic and thermal Enthalpies -764.559496 Eh
Sum of electronic and thermal Free Energies -764.623915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2519 0.5893 2.0417 2.4664

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0790 -103.3052 -104.8464 -2.9443 1.7407 3.5037

Report data Creative Commons License
This HTML file Creative Commons License