GENERAL INFO

Title: 000094768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 2 O 2
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: -878.038295000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -0.0011 0.0012 0.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6047 -99.8130 -123.6206 -24.5682 -0.0016 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -878.038298635 Eh
Zero-point correction 0.282793 Eh
Thermal correction to Energy 0.301500 Eh
Thermal correction to Enthalpy 0.302444 Eh
Thermal correction to Gibbs Free Energy 0.233875 Eh
Sum of electronic and zero-point Energies -877.755506 Eh
Sum of electronic and thermal Energies -877.736799 Eh
Sum of electronic and thermal Enthalpies -877.735855 Eh
Sum of electronic and thermal Free Energies -877.804424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 0.0011 0.0012 0.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4973 -100.9224 -123.6203 -23.9896 0.0016 -0.0012

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