GENERAL INFO

Title: 000293557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190478
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: -688.756892707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0033 -2.3851 -0.3705 3.1367

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1890 -87.6083 -96.3269 23.1865 1.8926 2.1998

JOB |

Energies

Energy Value Units
SCF Done: -688.756994866 Eh
Zero-point correction 0.264571 Eh
Thermal correction to Energy 0.279770 Eh
Thermal correction to Enthalpy 0.280714 Eh
Thermal correction to Gibbs Free Energy 0.221371 Eh
Sum of electronic and zero-point Energies -688.492424 Eh
Sum of electronic and thermal Energies -688.477225 Eh
Sum of electronic and thermal Enthalpies -688.476281 Eh
Sum of electronic and thermal Free Energies -688.535624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7811 2.5594 0.3427 3.1369

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9493 -92.0412 -96.3577 -25.6080 -1.8282 2.0222

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