GENERAL INFO

Title: 000264900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H25NO2
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: -942.919222079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5226 0.2773 -2.4454 3.5242

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7732 -114.7168 -130.6284 -6.4815 -5.8377 9.0958

JOB |

Energies

Energy Value Units
SCF Done: -942.919141679 Eh
Zero-point correction 0.395942 Eh
Thermal correction to Energy 0.417923 Eh
Thermal correction to Enthalpy 0.418867 Eh
Thermal correction to Gibbs Free Energy 0.344530 Eh
Sum of electronic and zero-point Energies -942.523200 Eh
Sum of electronic and thermal Energies -942.501219 Eh
Sum of electronic and thermal Enthalpies -942.500275 Eh
Sum of electronic and thermal Free Energies -942.574612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6423 0.7226 2.2176 3.5244

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2041 -118.0564 -128.1802 6.5938 -7.6810 -10.2071

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