GENERAL INFO

Title: 000090310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 2 O 3
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: -880.685300592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2511 -0.5222 2.6590 3.5228

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3440 -100.7181 -121.8873 -1.4566 11.9514 -1.8842

JOB |

Energies

Energy Value Units
SCF Done: -880.685323997 Eh
Zero-point correction 0.342142 Eh
Thermal correction to Energy 0.363742 Eh
Thermal correction to Enthalpy 0.364687 Eh
Thermal correction to Gibbs Free Energy 0.289581 Eh
Sum of electronic and zero-point Energies -880.343182 Eh
Sum of electronic and thermal Energies -880.321582 Eh
Sum of electronic and thermal Enthalpies -880.320637 Eh
Sum of electronic and thermal Free Energies -880.395743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2988 -0.4678 -2.6277 3.5225

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1892 -100.8437 -122.3143 0.9319 11.4090 2.8661

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