GENERAL INFO

Title: 000213149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124982
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: -958.777456487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1330 0.1101 -2.8441 3.5568

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8228 -131.0891 -133.7392 -1.6389 -8.7991 3.3029

JOB |

Energies

Energy Value Units
SCF Done: -958.777371395 Eh
Zero-point correction 0.374658 Eh
Thermal correction to Energy 0.394159 Eh
Thermal correction to Enthalpy 0.395103 Eh
Thermal correction to Gibbs Free Energy 0.326806 Eh
Sum of electronic and zero-point Energies -958.402713 Eh
Sum of electronic and thermal Energies -958.383213 Eh
Sum of electronic and thermal Enthalpies -958.382268 Eh
Sum of electronic and thermal Free Energies -958.450565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6450 -1.9010 -2.9338 3.5549

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6150 -126.1366 -133.9824 1.4851 -3.9774 -8.2770

Report data Creative Commons License
This HTML file Creative Commons License