GENERAL INFO

Title: 000274750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21NO
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: -675.127647165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5170 -1.5196 1.0323 2.3825

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1451 -93.8334 -99.3809 3.2798 -4.3345 3.2730

JOB |

Energies

Energy Value Units
SCF Done: -675.127612764 Eh
Zero-point correction 0.322137 Eh
Thermal correction to Energy 0.337933 Eh
Thermal correction to Enthalpy 0.338877 Eh
Thermal correction to Gibbs Free Energy 0.277992 Eh
Sum of electronic and zero-point Energies -674.805476 Eh
Sum of electronic and thermal Energies -674.789680 Eh
Sum of electronic and thermal Enthalpies -674.788736 Eh
Sum of electronic and thermal Free Energies -674.849620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5200 -1.5363 1.0031 2.3826

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5165 -93.8520 -99.3191 3.5227 -4.3617 3.4306

Report data Creative Commons License
This HTML file Creative Commons License