GENERAL INFO

Title: 000033201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 N 2 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: -731.599840477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0204 -0.4592 -1.6820 3.4875

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2823 -90.8487 -107.6945 -0.6114 -1.2617 -0.5662

JOB |

Energies

Energy Value Units
SCF Done: -731.599884869 Eh
Zero-point correction 0.357763 Eh
Thermal correction to Energy 0.377012 Eh
Thermal correction to Enthalpy 0.377956 Eh
Thermal correction to Gibbs Free Energy 0.309200 Eh
Sum of electronic and zero-point Energies -731.242122 Eh
Sum of electronic and thermal Energies -731.222873 Eh
Sum of electronic and thermal Enthalpies -731.221929 Eh
Sum of electronic and thermal Free Energies -731.290684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2221 -0.2657 -1.3103 3.4884

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1444 -91.3188 -107.5229 -1.4603 0.1087 -2.2563

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