GENERAL INFO

Title: 000273653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20N2O
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: -957.595155378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3439 -1.4378 2.1682 3.5017

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0349 -133.1654 -131.9567 4.5251 7.5923 11.9937

JOB |

Energies

Energy Value Units
SCF Done: -957.595195800 Eh
Zero-point correction 0.352293 Eh
Thermal correction to Energy 0.370945 Eh
Thermal correction to Enthalpy 0.371890 Eh
Thermal correction to Gibbs Free Energy 0.305483 Eh
Sum of electronic and zero-point Energies -957.242903 Eh
Sum of electronic and thermal Energies -957.224250 Eh
Sum of electronic and thermal Enthalpies -957.223306 Eh
Sum of electronic and thermal Free Energies -957.289712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2940 -1.5253 -2.1630 3.5025

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8077 -124.1684 -141.0988 -8.6072 1.7658 -8.2247

Report data Creative Commons License
This HTML file Creative Commons License