GENERAL INFO

Title: 000137041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 1 O 1
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: -676.361653055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0834 -4.5152 -2.5432 7.2592

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9474 -107.2434 -99.5354 14.2833 5.4015 -3.1142

JOB |

Energies

Energy Value Units
SCF Done: -676.361617771 Eh
Zero-point correction 0.344624 Eh
Thermal correction to Energy 0.360812 Eh
Thermal correction to Enthalpy 0.361756 Eh
Thermal correction to Gibbs Free Energy 0.301848 Eh
Sum of electronic and zero-point Energies -676.016993 Eh
Sum of electronic and thermal Energies -676.000806 Eh
Sum of electronic and thermal Enthalpies -675.999862 Eh
Sum of electronic and thermal Free Energies -676.059769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7795 -5.3548 -1.0865 7.2593

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6166 -110.7832 -98.2675 15.2331 0.3321 -0.0923

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