GENERAL INFO

Title: 000225619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2O
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: -764.899539463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3330 3.6037 -0.0841 4.2938

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1181 -101.8955 -107.3222 2.8442 0.5281 -0.9436

JOB |

Energies

Energy Value Units
SCF Done: -764.899509362 Eh
Zero-point correction 0.274574 Eh
Thermal correction to Energy 0.290668 Eh
Thermal correction to Enthalpy 0.291612 Eh
Thermal correction to Gibbs Free Energy 0.232051 Eh
Sum of electronic and zero-point Energies -764.624936 Eh
Sum of electronic and thermal Energies -764.608841 Eh
Sum of electronic and thermal Enthalpies -764.607897 Eh
Sum of electronic and thermal Free Energies -764.667458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3833 -3.5251 -0.5758 4.2939

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8388 -101.7228 -106.9616 2.2238 0.0892 1.7816

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