GENERAL INFO

Title: 000266277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N2O2
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: -648.580147616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2732 4.0885 1.5670 4.5598

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9250 -74.4387 -85.8095 -12.5854 2.9915 2.1410

JOB |

Energies

Energy Value Units
SCF Done: -648.580155844 Eh
Zero-point correction 0.227101 Eh
Thermal correction to Energy 0.241255 Eh
Thermal correction to Enthalpy 0.242199 Eh
Thermal correction to Gibbs Free Energy 0.187544 Eh
Sum of electronic and zero-point Energies -648.353055 Eh
Sum of electronic and thermal Energies -648.338901 Eh
Sum of electronic and thermal Enthalpies -648.337956 Eh
Sum of electronic and thermal Free Energies -648.392611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0056 -4.1838 1.5088 4.5598

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9668 -75.8914 -85.7516 -13.2858 -3.1771 -1.6088

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