GENERAL INFO

Title: 000220573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133326
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: -765.047980500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6294 0.5900 0.5246 6.6763

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9654 -97.3464 -102.5409 -0.1327 -6.8438 -0.6168

JOB |

Energies

Energy Value Units
SCF Done: -765.047975713 Eh
Zero-point correction 0.291992 Eh
Thermal correction to Energy 0.307732 Eh
Thermal correction to Enthalpy 0.308676 Eh
Thermal correction to Gibbs Free Energy 0.246108 Eh
Sum of electronic and zero-point Energies -764.755983 Eh
Sum of electronic and thermal Energies -764.740243 Eh
Sum of electronic and thermal Enthalpies -764.739299 Eh
Sum of electronic and thermal Free Energies -764.801868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6394 -0.4847 0.5054 6.6763

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8249 -97.3502 -102.4794 0.4733 6.7064 0.5316

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