GENERAL INFO

Title: 000035780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23219
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: -802.955231529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9611 0.0834 -1.6010 2.5330

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8369 -103.3827 -111.4738 16.4321 6.5313 0.5877

JOB |

Energies

Energy Value Units
SCF Done: -802.955242594 Eh
Zero-point correction 0.282585 Eh
Thermal correction to Energy 0.299342 Eh
Thermal correction to Enthalpy 0.300286 Eh
Thermal correction to Gibbs Free Energy 0.236265 Eh
Sum of electronic and zero-point Energies -802.672657 Eh
Sum of electronic and thermal Energies -802.655901 Eh
Sum of electronic and thermal Enthalpies -802.654956 Eh
Sum of electronic and thermal Free Energies -802.718978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9711 0.0983 1.5876 2.5329

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8756 -102.5739 -111.4635 -16.5365 7.0734 -1.2588

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