GENERAL INFO

Title: 000205909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124471
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: -947.756131220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0610 -0.8169 -2.3047 2.6655

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5721 -125.8264 -139.8644 -8.6371 3.8403 -2.5359

JOB |

Energies

Energy Value Units
SCF Done: -947.756061895 Eh
Zero-point correction 0.485775 Eh
Thermal correction to Energy 0.510920 Eh
Thermal correction to Enthalpy 0.511864 Eh
Thermal correction to Gibbs Free Energy 0.425604 Eh
Sum of electronic and zero-point Energies -947.270287 Eh
Sum of electronic and thermal Energies -947.245142 Eh
Sum of electronic and thermal Enthalpies -947.244198 Eh
Sum of electronic and thermal Free Energies -947.330458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2537 1.1240 2.0661 2.6653

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8335 -128.2783 -137.7299 8.7772 -5.0427 -4.8283

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