GENERAL INFO

Title: 000263396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23NO
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: -752.416866587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5799 0.9014 -0.2040 1.0911

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1670 -101.9336 -112.4549 0.0149 1.9337 -0.0194

JOB |

Energies

Energy Value Units
SCF Done: -752.416860726 Eh
Zero-point correction 0.353303 Eh
Thermal correction to Energy 0.371702 Eh
Thermal correction to Enthalpy 0.372646 Eh
Thermal correction to Gibbs Free Energy 0.307141 Eh
Sum of electronic and zero-point Energies -752.063558 Eh
Sum of electronic and thermal Energies -752.045159 Eh
Sum of electronic and thermal Enthalpies -752.044214 Eh
Sum of electronic and thermal Free Energies -752.109720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5969 -0.8952 -0.1813 1.0911

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0877 -101.9072 -112.5251 -0.0382 -1.7507 -0.1327

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