GENERAL INFO

Title: 000268184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H33NO2
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: -947.789235614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1538 -0.4364 -1.8838 2.2517

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8588 -134.1507 -138.4847 2.6995 -0.6782 -0.3694

JOB |

Energies

Energy Value Units
SCF Done: -947.789017614 Eh
Zero-point correction 0.493386 Eh
Thermal correction to Energy 0.513714 Eh
Thermal correction to Enthalpy 0.514658 Eh
Thermal correction to Gibbs Free Energy 0.443852 Eh
Sum of electronic and zero-point Energies -947.295631 Eh
Sum of electronic and thermal Energies -947.275303 Eh
Sum of electronic and thermal Enthalpies -947.274359 Eh
Sum of electronic and thermal Free Energies -947.345165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2013 1.6086 1.0204 2.2520

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9059 -136.6921 -136.0594 -1.3603 2.8836 -2.3887

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