GENERAL INFO

Title: 000043935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29051
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: -802.960881388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0601 1.0149 -1.2011 1.8964

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5029 -104.2723 -115.6641 -4.3854 -8.4379 -0.9603

JOB |

Energies

Energy Value Units
SCF Done: -802.960884962 Eh
Zero-point correction 0.282123 Eh
Thermal correction to Energy 0.298877 Eh
Thermal correction to Enthalpy 0.299821 Eh
Thermal correction to Gibbs Free Energy 0.236851 Eh
Sum of electronic and zero-point Energies -802.678762 Eh
Sum of electronic and thermal Energies -802.662008 Eh
Sum of electronic and thermal Enthalpies -802.661064 Eh
Sum of electronic and thermal Free Energies -802.724034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0755 -0.9511 -1.2389 1.8963

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9573 -104.3809 -115.6336 -5.1944 7.9138 1.2786

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