GENERAL INFO

Title: 000049007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29977
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: -788.356997060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1676 0.0391 1.5453 1.5549

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5819 -101.1384 -104.8730 -9.6628 0.2243 4.5117

JOB |

Energies

Energy Value Units
SCF Done: -788.356992663 Eh
Zero-point correction 0.331071 Eh
Thermal correction to Energy 0.349145 Eh
Thermal correction to Enthalpy 0.350089 Eh
Thermal correction to Gibbs Free Energy 0.281758 Eh
Sum of electronic and zero-point Energies -788.025922 Eh
Sum of electronic and thermal Energies -788.007847 Eh
Sum of electronic and thermal Enthalpies -788.006903 Eh
Sum of electronic and thermal Free Energies -788.075234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1820 0.7099 1.3710 1.5546

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3673 -99.3782 -108.0911 -8.3496 4.5459 1.6931

Report data Creative Commons License
This HTML file Creative Commons License