GENERAL INFO

Title: 000296806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21NO2
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: -978.657464648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5703 2.6122 6.0019 6.5705

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8785 -126.6238 -139.0810 -4.8466 5.3947 -5.0739

JOB |

Energies

Energy Value Units
SCF Done: -978.657442735 Eh
Zero-point correction 0.361690 Eh
Thermal correction to Energy 0.381995 Eh
Thermal correction to Enthalpy 0.382939 Eh
Thermal correction to Gibbs Free Energy 0.308521 Eh
Sum of electronic and zero-point Energies -978.295753 Eh
Sum of electronic and thermal Energies -978.275448 Eh
Sum of electronic and thermal Enthalpies -978.274504 Eh
Sum of electronic and thermal Free Energies -978.348922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5912 4.3528 4.1849 6.5707

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0645 -130.6476 -138.6664 -5.2773 1.8993 -7.9880

Report data Creative Commons License
This HTML file Creative Commons License