GENERAL INFO

Title: 000218238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H28N2O
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: -924.293459210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0176 -0.5464 -0.8111 3.1721

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0805 -137.3685 -134.3456 3.5192 9.2649 1.8520

JOB |

Energies

Energy Value Units
SCF Done: -924.293413114 Eh
Zero-point correction 0.431059 Eh
Thermal correction to Energy 0.455116 Eh
Thermal correction to Enthalpy 0.456060 Eh
Thermal correction to Gibbs Free Energy 0.372407 Eh
Sum of electronic and zero-point Energies -923.862355 Eh
Sum of electronic and thermal Energies -923.838297 Eh
Sum of electronic and thermal Enthalpies -923.837353 Eh
Sum of electronic and thermal Free Energies -923.921006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0282 -0.8940 -0.3107 3.1727

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2470 -135.0007 -137.1167 7.4624 5.5715 2.0178

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