GENERAL INFO

Title: 000221508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N2O
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: -920.672551833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8828 -1.9771 1.9273 5.6093

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2749 -123.9346 -140.1305 9.9808 0.5888 4.8960

JOB |

Energies

Energy Value Units
SCF Done: -920.672578574 Eh
Zero-point correction 0.369163 Eh
Thermal correction to Energy 0.387515 Eh
Thermal correction to Enthalpy 0.388459 Eh
Thermal correction to Gibbs Free Energy 0.321876 Eh
Sum of electronic and zero-point Energies -920.303416 Eh
Sum of electronic and thermal Energies -920.285064 Eh
Sum of electronic and thermal Enthalpies -920.284119 Eh
Sum of electronic and thermal Free Energies -920.350703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9896 1.6731 1.9383 5.6082

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5768 -123.0562 -138.8331 8.9656 -1.0941 -6.8634

Report data Creative Commons License
This HTML file Creative Commons License