GENERAL INFO

Title: 000241202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O2
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: -725.836261214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9939 1.7631 0.0619 2.6623

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0629 -90.5066 -98.6985 6.0262 7.1045 -1.2147

JOB |

Energies

Energy Value Units
SCF Done: -725.836256412 Eh
Zero-point correction 0.263478 Eh
Thermal correction to Energy 0.278051 Eh
Thermal correction to Enthalpy 0.278995 Eh
Thermal correction to Gibbs Free Energy 0.222461 Eh
Sum of electronic and zero-point Energies -725.572778 Eh
Sum of electronic and thermal Energies -725.558206 Eh
Sum of electronic and thermal Enthalpies -725.557261 Eh
Sum of electronic and thermal Free Energies -725.613795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9717 -1.7882 0.0570 2.6624

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6738 -90.9976 -98.8963 6.1308 -6.4348 1.6162

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