GENERAL INFO

Title: 000235037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137775
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: -788.379766230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3424 0.7799 -1.5288 2.1789

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2869 -106.3081 -111.9320 -1.1334 -5.5500 4.6331

JOB |

Energies

Energy Value Units
SCF Done: -788.379758371 Eh
Zero-point correction 0.329384 Eh
Thermal correction to Energy 0.348184 Eh
Thermal correction to Enthalpy 0.349129 Eh
Thermal correction to Gibbs Free Energy 0.282384 Eh
Sum of electronic and zero-point Energies -788.050375 Eh
Sum of electronic and thermal Energies -788.031574 Eh
Sum of electronic and thermal Enthalpies -788.030630 Eh
Sum of electronic and thermal Free Energies -788.097374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3248 0.8080 1.5298 2.1791

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4770 -106.3327 -111.9344 0.6605 -5.4617 -4.4375

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