GENERAL INFO

Title: 000264083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167204
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: -878.033518720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 0.0045 0.0081 0.0094

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1315 -96.4157 -123.2158 -18.0853 4.5127 -2.9025

JOB |

Energies

Energy Value Units
SCF Done: -878.033541527 Eh
Zero-point correction 0.282982 Eh
Thermal correction to Energy 0.301672 Eh
Thermal correction to Enthalpy 0.302616 Eh
Thermal correction to Gibbs Free Energy 0.234341 Eh
Sum of electronic and zero-point Energies -877.750559 Eh
Sum of electronic and thermal Energies -877.731869 Eh
Sum of electronic and thermal Enthalpies -877.730925 Eh
Sum of electronic and thermal Free Energies -877.799201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 0.0038 0.0085 0.0094

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7808 -99.3152 -123.6653 -15.0254 0.0931 -0.0286

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