GENERAL INFO

Title: 000037335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -880.479307360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9802 0.8800 4.7887 8.5105

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7596 -117.3203 -118.9525 -6.0053 -12.2865 -9.2277

JOB |

Energies

Energy Value Units
SCF Done: -880.479282895 Eh
Zero-point correction 0.329750 Eh
Thermal correction to Energy 0.349192 Eh
Thermal correction to Enthalpy 0.350136 Eh
Thermal correction to Gibbs Free Energy 0.279229 Eh
Sum of electronic and zero-point Energies -880.149533 Eh
Sum of electronic and thermal Energies -880.130091 Eh
Sum of electronic and thermal Enthalpies -880.129147 Eh
Sum of electronic and thermal Free Energies -880.200054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2896 2.7358 -3.4369 8.5109

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0321 -109.0867 -128.9624 -3.6445 8.2468 2.7047

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