GENERAL INFO

Title: 000017389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 1 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: -750.281607716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3434 -2.1751 -0.7986 2.6784

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7108 -104.9812 -99.2008 -1.0695 4.7118 -1.1195

JOB |

Energies

Energy Value Units
SCF Done: -750.281577980 Eh
Zero-point correction 0.322885 Eh
Thermal correction to Energy 0.341575 Eh
Thermal correction to Enthalpy 0.342519 Eh
Thermal correction to Gibbs Free Energy 0.271162 Eh
Sum of electronic and zero-point Energies -749.958693 Eh
Sum of electronic and thermal Energies -749.940003 Eh
Sum of electronic and thermal Enthalpies -749.939059 Eh
Sum of electronic and thermal Free Energies -750.010416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2626 1.4444 -1.8689 2.6782

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1686 -102.2061 -102.1747 -3.1899 -2.7736 2.6975

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