GENERAL INFO

Title: 000257821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161551
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: -866.653853992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2943 1.2781 -3.5568 3.7909

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0457 -127.2741 -118.1838 -4.8364 24.5068 0.0918

JOB |

Energies

Energy Value Units
SCF Done: -866.653813634 Eh
Zero-point correction 0.370890 Eh
Thermal correction to Energy 0.391160 Eh
Thermal correction to Enthalpy 0.392105 Eh
Thermal correction to Gibbs Free Energy 0.316073 Eh
Sum of electronic and zero-point Energies -866.282924 Eh
Sum of electronic and thermal Energies -866.262653 Eh
Sum of electronic and thermal Enthalpies -866.261709 Eh
Sum of electronic and thermal Free Energies -866.337741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2815 -1.0404 3.6344 3.7909

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1809 -127.1668 -118.1620 3.1547 -24.4807 0.4384

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