GENERAL INFO

Title: 000289345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H31NO2
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: -1060.69568690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6207 2.1362 0.3082 3.3951

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7617 -155.1474 -139.9357 4.8704 2.6625 -8.1560

JOB |

Energies

Energy Value Units
SCF Done: -1060.69564346 Eh
Zero-point correction 0.479177 Eh
Thermal correction to Energy 0.504694 Eh
Thermal correction to Enthalpy 0.505638 Eh
Thermal correction to Gibbs Free Energy 0.423715 Eh
Sum of electronic and zero-point Energies -1060.216467 Eh
Sum of electronic and thermal Energies -1060.190950 Eh
Sum of electronic and thermal Enthalpies -1060.190006 Eh
Sum of electronic and thermal Free Energies -1060.271929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4925 -2.2895 -0.2691 3.3951

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7152 -158.1568 -137.1640 5.4228 -0.3606 3.9411

Report data Creative Commons License
This HTML file Creative Commons License