GENERAL INFO

Title: 000251066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155343
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: -1108.89192043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0003 2.5827 2.5827

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0533 -147.8963 -159.5252 20.7062 0.0092 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1108.89191934 Eh
Zero-point correction 0.364482 Eh
Thermal correction to Energy 0.388329 Eh
Thermal correction to Enthalpy 0.389273 Eh
Thermal correction to Gibbs Free Energy 0.304766 Eh
Sum of electronic and zero-point Energies -1108.527437 Eh
Sum of electronic and thermal Energies -1108.503590 Eh
Sum of electronic and thermal Enthalpies -1108.502646 Eh
Sum of electronic and thermal Free Energies -1108.587153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0003 2.5828 2.5828

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1480 -147.8015 -159.6815 20.7789 0.0092 -0.0012

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