GENERAL INFO

Title: 000265217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24N2O2
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: -1111.22260302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0076 1.4726 -0.0017 1.4727

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6119 -132.0674 -154.4101 -0.0273 -5.8844 -0.0387

JOB |

Energies

Energy Value Units
SCF Done: -1111.22259025 Eh
Zero-point correction 0.409691 Eh
Thermal correction to Energy 0.433895 Eh
Thermal correction to Enthalpy 0.434840 Eh
Thermal correction to Gibbs Free Energy 0.353102 Eh
Sum of electronic and zero-point Energies -1110.812899 Eh
Sum of electronic and thermal Energies -1110.788695 Eh
Sum of electronic and thermal Enthalpies -1110.787751 Eh
Sum of electronic and thermal Free Energies -1110.869488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4750 0.0025 -0.0005 1.4750

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4450 -152.4921 -151.5289 0.0394 -0.0022 -6.3373

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