GENERAL INFO

Title: 000216495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H32N2O
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: -1078.91741522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3714 3.5638 0.6285 4.3266

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8506 -171.6403 -144.8208 -5.4200 2.2972 -3.1924

JOB |

Energies

Energy Value Units
SCF Done: -1078.91740654 Eh
Zero-point correction 0.497855 Eh
Thermal correction to Energy 0.524410 Eh
Thermal correction to Enthalpy 0.525354 Eh
Thermal correction to Gibbs Free Energy 0.438259 Eh
Sum of electronic and zero-point Energies -1078.419552 Eh
Sum of electronic and thermal Energies -1078.392997 Eh
Sum of electronic and thermal Enthalpies -1078.392053 Eh
Sum of electronic and thermal Free Energies -1078.479148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1374 -0.1771 -3.7583 4.3272

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8176 -144.5487 -171.5204 2.9501 -4.6011 0.3366

Report data Creative Commons License
This HTML file Creative Commons License