GENERAL INFO

Title: 000214673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N2O
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: -958.758631656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9695 3.7701 -1.8119 5.7666

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2583 -137.2408 -135.6230 -1.9510 3.4953 -8.0659

JOB |

Energies

Energy Value Units
SCF Done: -958.758668802 Eh
Zero-point correction 0.371263 Eh
Thermal correction to Energy 0.392827 Eh
Thermal correction to Enthalpy 0.393772 Eh
Thermal correction to Gibbs Free Energy 0.314933 Eh
Sum of electronic and zero-point Energies -958.387406 Eh
Sum of electronic and thermal Energies -958.365841 Eh
Sum of electronic and thermal Enthalpies -958.364897 Eh
Sum of electronic and thermal Free Energies -958.443736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0230 -4.0058 -1.0136 5.7670

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8503 -134.5539 -138.9019 -0.8357 -3.2752 7.6503

Report data Creative Commons License
This HTML file Creative Commons License