GENERAL INFO

Title: 000218970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H31NO2
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: -946.532056573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5658 -0.5815 -2.0407 2.1961

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0213 -132.3682 -144.6374 1.9399 -3.6499 -5.6423

JOB |

Energies

Energy Value Units
SCF Done: -946.531974063 Eh
Zero-point correction 0.461184 Eh
Thermal correction to Energy 0.485113 Eh
Thermal correction to Enthalpy 0.486057 Eh
Thermal correction to Gibbs Free Energy 0.407918 Eh
Sum of electronic and zero-point Energies -946.070790 Eh
Sum of electronic and thermal Energies -946.046861 Eh
Sum of electronic and thermal Enthalpies -946.045917 Eh
Sum of electronic and thermal Free Energies -946.124056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1759 -2.1051 0.6012 2.1963

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9748 -145.3225 -130.7217 -0.1077 -4.1327 5.1916

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