GENERAL INFO

Title: 000059517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -676.679836524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8867 5.6253 0.0394 9.6874

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4840 -75.0409 -84.5138 1.4084 3.7462 4.6770

JOB |

Energies

Energy Value Units
SCF Done: -676.679806327 Eh
Zero-point correction 0.356080 Eh
Thermal correction to Energy 0.373802 Eh
Thermal correction to Enthalpy 0.374746 Eh
Thermal correction to Gibbs Free Energy 0.311456 Eh
Sum of electronic and zero-point Energies -676.323726 Eh
Sum of electronic and thermal Energies -676.306004 Eh
Sum of electronic and thermal Enthalpies -676.305060 Eh
Sum of electronic and thermal Free Energies -676.368351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4982 -5.2200 0.2985 9.1412

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0378 -75.1726 -84.9722 -0.7238 -3.0885 4.8466

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