GENERAL INFO

Title: 000251534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154940
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: -724.619858703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3556 -5.3922 -1.9669 6.2043

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2861 -86.4877 -96.8881 7.0452 0.0151 2.5708

JOB |

Energies

Energy Value Units
SCF Done: -724.619857336 Eh
Zero-point correction 0.238267 Eh
Thermal correction to Energy 0.253702 Eh
Thermal correction to Enthalpy 0.254646 Eh
Thermal correction to Gibbs Free Energy 0.194063 Eh
Sum of electronic and zero-point Energies -724.381590 Eh
Sum of electronic and thermal Energies -724.366156 Eh
Sum of electronic and thermal Enthalpies -724.365212 Eh
Sum of electronic and thermal Free Energies -724.425795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8137 5.5290 0.0406 6.2040

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6257 -86.1100 -97.5767 -7.6194 -0.0766 -0.0483

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