GENERAL INFO

Title: 000219296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H25NO2
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: -1057.12353918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3452 1.6706 0.7727 1.8727

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5993 -134.7597 -149.1606 13.5055 -1.2320 -9.8359

JOB |

Energies

Energy Value Units
SCF Done: -1057.12346463 Eh
Zero-point correction 0.415755 Eh
Thermal correction to Energy 0.438951 Eh
Thermal correction to Enthalpy 0.439895 Eh
Thermal correction to Gibbs Free Energy 0.360294 Eh
Sum of electronic and zero-point Energies -1056.707710 Eh
Sum of electronic and thermal Energies -1056.684514 Eh
Sum of electronic and thermal Enthalpies -1056.683570 Eh
Sum of electronic and thermal Free Energies -1056.763171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1290 -1.4862 -1.1326 1.8730

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4773 -138.5820 -152.9154 -10.7674 1.0136 -6.5987

Report data Creative Commons License
This HTML file Creative Commons License