GENERAL INFO

Title: 000004358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -807.776380362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0029 1.1059 -3.8072 4.0894

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2519 -115.3348 -117.1167 -6.6026 4.4488 10.6219

JOB |

Energies

Energy Value Units
SCF Done: -807.776249454 Eh
Zero-point correction 0.373442 Eh
Thermal correction to Energy 0.391711 Eh
Thermal correction to Enthalpy 0.392655 Eh
Thermal correction to Gibbs Free Energy 0.323715 Eh
Sum of electronic and zero-point Energies -807.402807 Eh
Sum of electronic and thermal Energies -807.384539 Eh
Sum of electronic and thermal Enthalpies -807.383595 Eh
Sum of electronic and thermal Free Energies -807.452534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0795 0.7873 -3.8650 4.0894

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0848 -114.1234 -118.9657 -5.6967 3.8023 10.5804

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