GENERAL INFO

Title: 000253330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H19NO2
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: -1053.57251201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1683 0.6731 -2.6203 2.9469

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7078 -130.3420 -152.7633 -0.2640 11.9503 0.8269

JOB |

Energies

Energy Value Units
SCF Done: -1053.57254734 Eh
Zero-point correction 0.351306 Eh
Thermal correction to Energy 0.371758 Eh
Thermal correction to Enthalpy 0.372703 Eh
Thermal correction to Gibbs Free Energy 0.299062 Eh
Sum of electronic and zero-point Energies -1053.221241 Eh
Sum of electronic and thermal Energies -1053.200789 Eh
Sum of electronic and thermal Enthalpies -1053.199845 Eh
Sum of electronic and thermal Free Energies -1053.273485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2138 0.7558 -2.5768 2.9469

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2398 -130.3718 -153.1602 -0.6303 11.5542 1.4049

Report data Creative Commons License
This HTML file Creative Commons License