GENERAL INFO

Title: 000254608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2O2
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: -878.084417197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4133 -0.1255 -1.3436 1.9541

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8231 -117.4870 -112.8950 1.3959 9.0397 -1.8961

JOB |

Energies

Energy Value Units
SCF Done: -878.084373737 Eh
Zero-point correction 0.283152 Eh
Thermal correction to Energy 0.301913 Eh
Thermal correction to Enthalpy 0.302857 Eh
Thermal correction to Gibbs Free Energy 0.230676 Eh
Sum of electronic and zero-point Energies -877.801222 Eh
Sum of electronic and thermal Energies -877.782461 Eh
Sum of electronic and thermal Enthalpies -877.781517 Eh
Sum of electronic and thermal Free Energies -877.853698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4548 1.2954 0.1571 1.9543

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3858 -112.6085 -116.6854 -9.7632 0.9574 2.2429

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