GENERAL INFO

Title: 000183847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: -730.461857590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5466 -4.2354 -0.8693 4.5919

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8365 -101.4774 -107.6485 12.7613 4.9776 0.8628

JOB |

Energies

Energy Value Units
SCF Done: -730.461842897 Eh
Zero-point correction 0.335070 Eh
Thermal correction to Energy 0.354244 Eh
Thermal correction to Enthalpy 0.355188 Eh
Thermal correction to Gibbs Free Energy 0.287224 Eh
Sum of electronic and zero-point Energies -730.126773 Eh
Sum of electronic and thermal Energies -730.107599 Eh
Sum of electronic and thermal Enthalpies -730.106654 Eh
Sum of electronic and thermal Free Energies -730.174619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6153 4.1433 1.1437 4.5917

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5274 -102.1572 -107.5542 -11.9154 -5.8938 0.9786

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