GENERAL INFO

Title: 000041547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 3 O 2
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: -1167.71659624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8073 5.9573 -1.8480 7.3076

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1409 -143.8947 -165.5561 7.4896 -5.4801 5.8809

JOB |

Energies

Energy Value Units
SCF Done: -1167.71649028 Eh
Zero-point correction 0.447814 Eh
Thermal correction to Energy 0.473196 Eh
Thermal correction to Enthalpy 0.474140 Eh
Thermal correction to Gibbs Free Energy 0.389155 Eh
Sum of electronic and zero-point Energies -1167.268677 Eh
Sum of electronic and thermal Energies -1167.243294 Eh
Sum of electronic and thermal Enthalpies -1167.242350 Eh
Sum of electronic and thermal Free Energies -1167.327335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9999 5.5294 -2.6120 7.3073

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7947 -142.2267 -165.7927 5.8126 -6.9055 1.2732

Report data Creative Commons License
This HTML file Creative Commons License