GENERAL INFO

Title: 000275030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H30N2O
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: -925.485029699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5769 -1.7713 2.4484 3.0766

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8941 -132.7952 -128.8425 2.2304 2.6859 1.6645

JOB |

Energies

Energy Value Units
SCF Done: -925.484920144 Eh
Zero-point correction 0.455352 Eh
Thermal correction to Energy 0.477967 Eh
Thermal correction to Enthalpy 0.478911 Eh
Thermal correction to Gibbs Free Energy 0.401478 Eh
Sum of electronic and zero-point Energies -925.029568 Eh
Sum of electronic and thermal Energies -925.006953 Eh
Sum of electronic and thermal Enthalpies -925.006009 Eh
Sum of electronic and thermal Free Energies -925.083442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7363 1.7355 2.4314 3.0766

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5901 -132.7918 -128.8286 2.0336 -3.0551 -1.0409

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