GENERAL INFO

Title: 000246455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26N2O2
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: -1112.34438393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2010 -1.3788 1.1109 2.1395

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9894 -157.1709 -160.6105 -6.1101 -1.8104 2.3736

JOB |

Energies

Energy Value Units
SCF Done: -1112.34438709 Eh
Zero-point correction 0.427821 Eh
Thermal correction to Energy 0.454673 Eh
Thermal correction to Enthalpy 0.455617 Eh
Thermal correction to Gibbs Free Energy 0.366447 Eh
Sum of electronic and zero-point Energies -1111.916566 Eh
Sum of electronic and thermal Energies -1111.889715 Eh
Sum of electronic and thermal Enthalpies -1111.888770 Eh
Sum of electronic and thermal Free Energies -1111.977940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1928 -1.4587 -1.0133 2.1395

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3412 -157.2373 -160.4137 5.3520 -1.3464 -2.4594

Report data Creative Commons License
This HTML file Creative Commons License