GENERAL INFO

Title: 000044949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 2 O 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: -805.568519871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4703 -1.1585 1.8442 2.6277

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5731 -105.2636 -111.1991 -2.9032 -1.9110 7.7737

JOB |

Energies

Energy Value Units
SCF Done: -805.568491906 Eh
Zero-point correction 0.338246 Eh
Thermal correction to Energy 0.358487 Eh
Thermal correction to Enthalpy 0.359431 Eh
Thermal correction to Gibbs Free Energy 0.288434 Eh
Sum of electronic and zero-point Energies -805.230246 Eh
Sum of electronic and thermal Energies -805.210005 Eh
Sum of electronic and thermal Enthalpies -805.209061 Eh
Sum of electronic and thermal Free Energies -805.280058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4233 0.8780 2.0286 2.6290

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6334 -103.5123 -112.4987 -3.6195 1.8909 -7.4938

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