GENERAL INFO

Title: 000016060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11021
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: -805.503958858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5715 0.9038 0.2295 2.7354

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5600 -106.0217 -109.8250 -1.1961 0.3507 2.8070

JOB |

Energies

Energy Value Units
SCF Done: -805.504006117 Eh
Zero-point correction 0.337553 Eh
Thermal correction to Energy 0.357802 Eh
Thermal correction to Enthalpy 0.358746 Eh
Thermal correction to Gibbs Free Energy 0.286349 Eh
Sum of electronic and zero-point Energies -805.166454 Eh
Sum of electronic and thermal Energies -805.146204 Eh
Sum of electronic and thermal Enthalpies -805.145260 Eh
Sum of electronic and thermal Free Energies -805.217658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5639 0.9393 0.1523 2.7347

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3703 -105.5488 -110.3438 -0.9942 0.5403 2.3517

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