GENERAL INFO

Title: 000245069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H29N3O
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: -979.553951318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2302 -1.8351 0.8492 4.6886

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4662 -134.3541 -134.0526 2.5636 -1.2124 -4.6711

JOB |

Energies

Energy Value Units
SCF Done: -979.553905708 Eh
Zero-point correction 0.446840 Eh
Thermal correction to Energy 0.471888 Eh
Thermal correction to Enthalpy 0.472832 Eh
Thermal correction to Gibbs Free Energy 0.387844 Eh
Sum of electronic and zero-point Energies -979.107065 Eh
Sum of electronic and thermal Energies -979.082018 Eh
Sum of electronic and thermal Enthalpies -979.081074 Eh
Sum of electronic and thermal Free Energies -979.166061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0922 2.2574 0.3787 4.6889

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7857 -131.8235 -135.8290 2.4765 0.1121 4.2121

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