GENERAL INFO

Title: 000034589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 2 O 1
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: -959.970759334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3183 3.9206 -0.2595 4.1445

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1918 -134.6104 -131.1189 -2.5588 -2.5864 -3.2619

JOB |

Energies

Energy Value Units
SCF Done: -959.970779408 Eh
Zero-point correction 0.392847 Eh
Thermal correction to Energy 0.414560 Eh
Thermal correction to Enthalpy 0.415504 Eh
Thermal correction to Gibbs Free Energy 0.341590 Eh
Sum of electronic and zero-point Energies -959.577933 Eh
Sum of electronic and thermal Energies -959.556219 Eh
Sum of electronic and thermal Enthalpies -959.555275 Eh
Sum of electronic and thermal Free Energies -959.629190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5147 3.7224 1.0129 4.1445

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0774 -135.3775 -129.9903 2.6813 -2.3474 2.1916

Report data Creative Commons License
This HTML file Creative Commons License