GENERAL INFO

Title: 000240554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N2O
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: -688.782945007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0125 0.1192 -0.3762 4.0319

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3939 -83.5291 -96.2280 4.6229 0.3674 3.6707

JOB |

Energies

Energy Value Units
SCF Done: -688.782937481 Eh
Zero-point correction 0.262707 Eh
Thermal correction to Energy 0.278252 Eh
Thermal correction to Enthalpy 0.279196 Eh
Thermal correction to Gibbs Free Energy 0.219559 Eh
Sum of electronic and zero-point Energies -688.520230 Eh
Sum of electronic and thermal Energies -688.504686 Eh
Sum of electronic and thermal Enthalpies -688.503742 Eh
Sum of electronic and thermal Free Energies -688.563378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9549 -0.6923 -0.3753 4.0325

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0418 -81.8094 -97.0950 0.2545 -0.5830 1.0077

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