GENERAL INFO

Title: 000003671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -728.040011500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3348 2.4906 -0.1425 5.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4486 -96.1847 -104.4955 -2.7341 -0.3997 -0.0766

JOB |

Energies

Energy Value Units
SCF Done: -728.040073326 Eh
Zero-point correction 0.290766 Eh
Thermal correction to Energy 0.307656 Eh
Thermal correction to Enthalpy 0.308600 Eh
Thermal correction to Gibbs Free Energy 0.246614 Eh
Sum of electronic and zero-point Energies -727.749307 Eh
Sum of electronic and thermal Energies -727.732417 Eh
Sum of electronic and thermal Enthalpies -727.731473 Eh
Sum of electronic and thermal Free Energies -727.793459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5293 -3.5416 0.1154 5.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8395 -94.6093 -104.4727 2.6212 -0.1442 -0.2187

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