GENERAL INFO

Title: 000211987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124283
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: -946.514343512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9143 2.4945 0.0420 2.6571

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5588 -138.9409 -135.6920 -0.9689 -2.1795 -6.6953

JOB |

Energies

Energy Value Units
SCF Done: -946.514228750 Eh
Zero-point correction 0.462343 Eh
Thermal correction to Energy 0.485786 Eh
Thermal correction to Enthalpy 0.486731 Eh
Thermal correction to Gibbs Free Energy 0.410017 Eh
Sum of electronic and zero-point Energies -946.051885 Eh
Sum of electronic and thermal Energies -946.028442 Eh
Sum of electronic and thermal Enthalpies -946.027498 Eh
Sum of electronic and thermal Free Energies -946.104211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8385 2.3155 0.9962 2.6565

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3732 -133.3580 -141.7948 0.3958 -1.0200 -5.4080

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