GENERAL INFO

Title: 000206219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124184
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: -878.116537454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0078 -3.3961 -0.8541 6.1107

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6393 -116.6908 -121.3208 13.0805 2.7682 1.5152

JOB |

Energies

Energy Value Units
SCF Done: -878.116529180 Eh
Zero-point correction 0.286180 Eh
Thermal correction to Energy 0.303773 Eh
Thermal correction to Enthalpy 0.304717 Eh
Thermal correction to Gibbs Free Energy 0.241113 Eh
Sum of electronic and zero-point Energies -877.830349 Eh
Sum of electronic and thermal Energies -877.812756 Eh
Sum of electronic and thermal Enthalpies -877.811812 Eh
Sum of electronic and thermal Free Energies -877.875416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3679 -2.6726 -1.1785 6.1111

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8411 -112.5599 -121.5307 17.4549 -0.6293 0.0679

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