GENERAL INFO

Title: 000222026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H23NO
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: -638.238230944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1848 2.6736 0.7399 2.7802

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5523 -104.9155 -92.6273 -2.5518 -1.9599 0.8230

JOB |

Energies

Energy Value Units
SCF Done: -638.238152510 Eh
Zero-point correction 0.338628 Eh
Thermal correction to Energy 0.354228 Eh
Thermal correction to Enthalpy 0.355173 Eh
Thermal correction to Gibbs Free Energy 0.295126 Eh
Sum of electronic and zero-point Energies -637.899525 Eh
Sum of electronic and thermal Energies -637.883924 Eh
Sum of electronic and thermal Enthalpies -637.882980 Eh
Sum of electronic and thermal Free Energies -637.943026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5191 -2.6705 -0.5752 2.7806

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9970 -104.9458 -92.9910 0.5833 1.6174 1.0678

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