GENERAL INFO

Title: 000028443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 2 O 1
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: -650.727036965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2869 0.2811 -0.8808 1.5846

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5287 -64.7019 -95.5571 -8.9872 -5.9544 2.5484

JOB |

Energies

Energy Value Units
SCF Done: -650.727031300 Eh
Zero-point correction 0.259065 Eh
Thermal correction to Energy 0.274039 Eh
Thermal correction to Enthalpy 0.274983 Eh
Thermal correction to Gibbs Free Energy 0.216130 Eh
Sum of electronic and zero-point Energies -650.467966 Eh
Sum of electronic and thermal Energies -650.452992 Eh
Sum of electronic and thermal Enthalpies -650.452048 Eh
Sum of electronic and thermal Free Energies -650.510902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2817 -0.3643 0.8576 1.5846

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9246 -65.6426 -95.5244 9.9179 6.1834 2.9739

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