GENERAL INFO

Title: 000231476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23NO
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: -676.329823792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8619 2.2332 0.2116 2.4031

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1692 -89.9527 -100.9737 5.0947 0.7698 0.5799

JOB |

Energies

Energy Value Units
SCF Done: -676.329841326 Eh
Zero-point correction 0.338549 Eh
Thermal correction to Energy 0.357112 Eh
Thermal correction to Enthalpy 0.358056 Eh
Thermal correction to Gibbs Free Energy 0.293256 Eh
Sum of electronic and zero-point Energies -675.991292 Eh
Sum of electronic and thermal Energies -675.972730 Eh
Sum of electronic and thermal Enthalpies -675.971786 Eh
Sum of electronic and thermal Free Energies -676.036585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8165 2.2513 0.1976 2.4029

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9827 -90.0138 -100.9722 5.1444 0.8977 0.5213

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