GENERAL INFO

Title: 000221396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N2O
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: -573.422949650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3640 0.5651 2.7922 3.1585

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1772 -71.3511 -83.5883 3.0750 8.0789 0.8598

JOB |

Energies

Energy Value Units
SCF Done: -573.422949147 Eh
Zero-point correction 0.223697 Eh
Thermal correction to Energy 0.236246 Eh
Thermal correction to Enthalpy 0.237190 Eh
Thermal correction to Gibbs Free Energy 0.184024 Eh
Sum of electronic and zero-point Energies -573.199252 Eh
Sum of electronic and thermal Energies -573.186703 Eh
Sum of electronic and thermal Enthalpies -573.185759 Eh
Sum of electronic and thermal Free Energies -573.238925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2883 0.5839 -2.8242 3.1586

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8244 -71.7185 -82.8514 -3.0762 8.1469 -0.0187

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