GENERAL INFO

Title: 000234566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O
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: -650.741350789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6316 -3.1669 -1.7720 5.8839

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5892 -89.9379 -88.4001 10.9912 1.5432 -3.1598

JOB |

Energies

Energy Value Units
SCF Done: -650.741361384 Eh
Zero-point correction 0.262474 Eh
Thermal correction to Energy 0.274791 Eh
Thermal correction to Enthalpy 0.275735 Eh
Thermal correction to Gibbs Free Energy 0.224494 Eh
Sum of electronic and zero-point Energies -650.478887 Eh
Sum of electronic and thermal Energies -650.466570 Eh
Sum of electronic and thermal Enthalpies -650.465626 Eh
Sum of electronic and thermal Free Energies -650.516868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6265 -3.0717 -1.9438 5.8837

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8640 -89.5005 -88.6491 11.2277 2.1796 -3.2970

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