GENERAL INFO

Title: 000056476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 1 O 2
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: -788.317260122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1414 1.7171 1.5546 3.1545

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4443 -104.3011 -110.3086 -3.0555 -9.7616 0.5988

JOB |

Energies

Energy Value Units
SCF Done: -788.317260723 Eh
Zero-point correction 0.329357 Eh
Thermal correction to Energy 0.348504 Eh
Thermal correction to Enthalpy 0.349449 Eh
Thermal correction to Gibbs Free Energy 0.278828 Eh
Sum of electronic and zero-point Energies -787.987904 Eh
Sum of electronic and thermal Energies -787.968756 Eh
Sum of electronic and thermal Enthalpies -787.967812 Eh
Sum of electronic and thermal Free Energies -788.038433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0398 -2.2009 0.9727 3.1545

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7882 -103.5187 -110.6859 -5.5506 7.9101 0.7613

Report data Creative Commons License
This HTML file Creative Commons License