GENERAL INFO

Title: 000232909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H33N
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: -797.443370673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7486 -0.4766 -0.8496 1.2286

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7877 -125.5711 -124.5452 0.1628 -4.9617 2.7009

JOB |

Energies

Energy Value Units
SCF Done: -797.443298527 Eh
Zero-point correction 0.477074 Eh
Thermal correction to Energy 0.501232 Eh
Thermal correction to Enthalpy 0.502177 Eh
Thermal correction to Gibbs Free Energy 0.417401 Eh
Sum of electronic and zero-point Energies -796.966225 Eh
Sum of electronic and thermal Energies -796.942066 Eh
Sum of electronic and thermal Enthalpies -796.941122 Eh
Sum of electronic and thermal Free Energies -797.025898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7401 -0.7785 -0.5965 1.2286

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3175 -123.5335 -126.6663 -2.1889 -4.8908 2.1821

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