GENERAL INFO

Title: 000052971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33617
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: -728.042277092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9770 -2.9398 0.0512 4.9459

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7254 -81.4324 -104.1322 -13.8079 3.0305 4.0678

JOB |

Energies

Energy Value Units
SCF Done: -728.042282798 Eh
Zero-point correction 0.291229 Eh
Thermal correction to Energy 0.308231 Eh
Thermal correction to Enthalpy 0.309175 Eh
Thermal correction to Gibbs Free Energy 0.245526 Eh
Sum of electronic and zero-point Energies -727.751054 Eh
Sum of electronic and thermal Energies -727.734052 Eh
Sum of electronic and thermal Enthalpies -727.733108 Eh
Sum of electronic and thermal Free Energies -727.796756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8028 3.1624 -0.0142 4.9460

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1585 -82.6219 -104.0593 16.1780 -2.5736 4.2030

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