GENERAL INFO

Title: 000281844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N2O
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: -730.390038572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8983 0.6214 -0.6334 2.0954

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6493 -103.5466 -98.9706 -6.6234 6.1182 4.4652

JOB |

Energies

Energy Value Units
SCF Done: -730.390046333 Eh
Zero-point correction 0.337056 Eh
Thermal correction to Energy 0.354074 Eh
Thermal correction to Enthalpy 0.355018 Eh
Thermal correction to Gibbs Free Energy 0.292724 Eh
Sum of electronic and zero-point Energies -730.052990 Eh
Sum of electronic and thermal Energies -730.035973 Eh
Sum of electronic and thermal Enthalpies -730.035029 Eh
Sum of electronic and thermal Free Energies -730.097323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9144 -0.5525 -0.6478 2.0952

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4831 -103.0003 -99.0498 -6.5562 -6.3561 -4.2502

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