GENERAL INFO

Title: 000232784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23NO2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -941.757822690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0805 1.4267 -4.0913 4.8065

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2363 -132.0130 -122.6337 2.8673 4.4165 -6.5202

JOB |

Energies

Energy Value Units
SCF Done: -941.757784687 Eh
Zero-point correction 0.371414 Eh
Thermal correction to Energy 0.394378 Eh
Thermal correction to Enthalpy 0.395322 Eh
Thermal correction to Gibbs Free Energy 0.317256 Eh
Sum of electronic and zero-point Energies -941.386371 Eh
Sum of electronic and thermal Energies -941.363406 Eh
Sum of electronic and thermal Enthalpies -941.362462 Eh
Sum of electronic and thermal Free Energies -941.440528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3866 4.1700 0.1550 4.8072

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0653 -118.6138 -135.2521 2.9342 3.7767 -1.0648

Report data Creative Commons License
This HTML file Creative Commons License