GENERAL INFO

Title: 000114891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 2
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: -693.333533227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0570 -0.7780 -0.4163 2.2383

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7080 -100.1283 -99.5623 -2.8827 0.5343 -4.9176

JOB |

Energies

Energy Value Units
SCF Done: -693.333485073 Eh
Zero-point correction 0.337599 Eh
Thermal correction to Energy 0.354487 Eh
Thermal correction to Enthalpy 0.355432 Eh
Thermal correction to Gibbs Free Energy 0.294473 Eh
Sum of electronic and zero-point Energies -692.995886 Eh
Sum of electronic and thermal Energies -692.978998 Eh
Sum of electronic and thermal Enthalpies -692.978054 Eh
Sum of electronic and thermal Free Energies -693.039012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0698 -0.7613 0.3829 2.2383

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8937 -101.2590 -98.6039 2.8924 1.1063 4.6639

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