GENERAL INFO

Title: 000279813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20N2O
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: -1033.63570366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6997 -4.4022 -1.1578 4.6054

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3150 -155.3583 -136.1315 -1.5814 1.8739 -4.6106

JOB |

Energies

Energy Value Units
SCF Done: -1033.63572466 Eh
Zero-point correction 0.359094 Eh
Thermal correction to Energy 0.381004 Eh
Thermal correction to Enthalpy 0.381949 Eh
Thermal correction to Gibbs Free Energy 0.306244 Eh
Sum of electronic and zero-point Energies -1033.276630 Eh
Sum of electronic and thermal Energies -1033.254720 Eh
Sum of electronic and thermal Enthalpies -1033.253776 Eh
Sum of electronic and thermal Free Energies -1033.329481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7083 4.4626 0.8911 4.6055

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2317 -155.9933 -135.7370 1.4785 -1.8147 -3.4647

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