GENERAL INFO

Title: 000230725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N2O2
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: -1035.13742278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8190 0.2638 1.4482 3.1802

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1979 -142.6124 -131.8771 6.8191 2.9473 1.9818

JOB |

Energies

Energy Value Units
SCF Done: -1035.13740267 Eh
Zero-point correction 0.397974 Eh
Thermal correction to Energy 0.420773 Eh
Thermal correction to Enthalpy 0.421717 Eh
Thermal correction to Gibbs Free Energy 0.342649 Eh
Sum of electronic and zero-point Energies -1034.739429 Eh
Sum of electronic and thermal Energies -1034.716630 Eh
Sum of electronic and thermal Enthalpies -1034.715686 Eh
Sum of electronic and thermal Free Energies -1034.794753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7183 0.8706 -1.4001 3.1792

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4105 -142.4822 -133.6117 -5.0874 2.0738 -3.7801

Report data Creative Commons License
This HTML file Creative Commons License