GENERAL INFO

Title: 000270593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20N2O2
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: -1108.88438471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5664 -2.0669 3.3346 4.6881

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4661 -117.4198 -155.1932 -3.8333 2.6902 3.0032

JOB |

Energies

Energy Value Units
SCF Done: -1108.88434864 Eh
Zero-point correction 0.363876 Eh
Thermal correction to Energy 0.386971 Eh
Thermal correction to Enthalpy 0.387915 Eh
Thermal correction to Gibbs Free Energy 0.309230 Eh
Sum of electronic and zero-point Energies -1108.520473 Eh
Sum of electronic and thermal Energies -1108.497378 Eh
Sum of electronic and thermal Enthalpies -1108.496433 Eh
Sum of electronic and thermal Free Energies -1108.575119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1858 2.5831 3.2458 4.6888

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1186 -117.7625 -154.1990 -0.6785 -3.0711 -5.7612

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