GENERAL INFO

Title: 000292207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23NO
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: -866.596869616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8717 -0.4063 0.1940 0.9811

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2478 -118.7254 -129.9792 -8.9755 8.5432 -2.3532

JOB |

Energies

Energy Value Units
SCF Done: -866.596918327 Eh
Zero-point correction 0.373045 Eh
Thermal correction to Energy 0.392430 Eh
Thermal correction to Enthalpy 0.393375 Eh
Thermal correction to Gibbs Free Energy 0.323798 Eh
Sum of electronic and zero-point Energies -866.223874 Eh
Sum of electronic and thermal Energies -866.204488 Eh
Sum of electronic and thermal Enthalpies -866.203544 Eh
Sum of electronic and thermal Free Energies -866.273120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8655 0.4523 -0.0970 0.9814

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6595 -118.4762 -130.5401 10.3009 -5.8209 0.7644

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