GENERAL INFO

Title: 000248471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150555
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: -650.774192964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4519 -3.8313 0.2239 4.5542

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9545 -86.5228 -92.1734 15.5875 -1.0750 0.0552

JOB |

Energies

Energy Value Units
SCF Done: -650.774210603 Eh
Zero-point correction 0.258847 Eh
Thermal correction to Energy 0.273667 Eh
Thermal correction to Enthalpy 0.274612 Eh
Thermal correction to Gibbs Free Energy 0.217608 Eh
Sum of electronic and zero-point Energies -650.515364 Eh
Sum of electronic and thermal Energies -650.500543 Eh
Sum of electronic and thermal Enthalpies -650.499599 Eh
Sum of electronic and thermal Free Energies -650.556603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3331 3.9100 0.0965 4.5542

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9172 -87.7581 -92.1298 15.7497 0.6268 0.3047

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