GENERAL INFO

Title: 000161638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -765.085299781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9540 0.4761 -0.8944 1.3917

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4205 -115.8621 -99.3097 6.0564 0.6045 -0.8167

JOB |

Energies

Energy Value Units
SCF Done: -765.085222697 Eh
Zero-point correction 0.289932 Eh
Thermal correction to Energy 0.306627 Eh
Thermal correction to Enthalpy 0.307571 Eh
Thermal correction to Gibbs Free Energy 0.241587 Eh
Sum of electronic and zero-point Energies -764.795291 Eh
Sum of electronic and thermal Energies -764.778596 Eh
Sum of electronic and thermal Enthalpies -764.777652 Eh
Sum of electronic and thermal Free Energies -764.843635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9266 0.3844 0.9651 1.3920

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1170 -115.0070 -99.3282 -8.4640 -0.7616 -1.5698

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