GENERAL INFO

Title: 000063198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 2 O 1
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: -802.988350815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3119 -4.7587 -2.7303 5.4952

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2561 -113.1270 -105.7897 1.6997 0.9810 2.2713

JOB |

Energies

Energy Value Units
SCF Done: -802.988352437 Eh
Zero-point correction 0.282219 Eh
Thermal correction to Energy 0.298682 Eh
Thermal correction to Enthalpy 0.299626 Eh
Thermal correction to Gibbs Free Energy 0.238491 Eh
Sum of electronic and zero-point Energies -802.706133 Eh
Sum of electronic and thermal Energies -802.689671 Eh
Sum of electronic and thermal Enthalpies -802.688727 Eh
Sum of electronic and thermal Free Energies -802.749861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2246 -5.1406 1.9292 5.4953

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3305 -106.3555 -112.4819 1.9533 -0.4603 3.2738

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