GENERAL INFO

Title: 000274760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO2
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: -788.356434423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0024 0.9422 -1.4474 1.9969

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5590 -98.0405 -116.2163 2.7145 0.0496 1.0394

JOB |

Energies

Energy Value Units
SCF Done: -788.356476777 Eh
Zero-point correction 0.330784 Eh
Thermal correction to Energy 0.348594 Eh
Thermal correction to Enthalpy 0.349538 Eh
Thermal correction to Gibbs Free Energy 0.283882 Eh
Sum of electronic and zero-point Energies -788.025693 Eh
Sum of electronic and thermal Energies -788.007883 Eh
Sum of electronic and thermal Enthalpies -788.006939 Eh
Sum of electronic and thermal Free Energies -788.072595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0198 -1.3265 -1.0906 1.9972

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6769 -99.9980 -114.2689 2.9315 -0.1627 -5.5168

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