GENERAL INFO

Title: 000258311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2O2
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: -765.138669045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1683 -1.7675 -0.3461 1.8089

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9238 -97.9293 -102.3685 -10.9916 -3.1850 -3.8913

JOB |

Energies

Energy Value Units
SCF Done: -765.138703237 Eh
Zero-point correction 0.291277 Eh
Thermal correction to Energy 0.307610 Eh
Thermal correction to Enthalpy 0.308554 Eh
Thermal correction to Gibbs Free Energy 0.245800 Eh
Sum of electronic and zero-point Energies -764.847426 Eh
Sum of electronic and thermal Energies -764.831093 Eh
Sum of electronic and thermal Enthalpies -764.830149 Eh
Sum of electronic and thermal Free Energies -764.892904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1576 -1.7378 -0.4767 1.8089

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7324 -97.4866 -102.9940 -10.4993 -3.9044 -3.6555

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