GENERAL INFO

Title: 000246265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2O2
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: -724.759735829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3617 -0.9475 1.0919 3.6594

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2238 -99.8924 -96.5512 -6.0715 3.0863 -0.5934

JOB |

Energies

Energy Value Units
SCF Done: -724.759735874 Eh
Zero-point correction 0.242343 Eh
Thermal correction to Energy 0.256931 Eh
Thermal correction to Enthalpy 0.257875 Eh
Thermal correction to Gibbs Free Energy 0.199332 Eh
Sum of electronic and zero-point Energies -724.517393 Eh
Sum of electronic and thermal Energies -724.502805 Eh
Sum of electronic and thermal Enthalpies -724.501861 Eh
Sum of electronic and thermal Free Energies -724.560404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3679 0.8750 1.1329 3.6595

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7742 -100.1063 -96.5076 -5.8229 -3.5104 0.5351

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