GENERAL INFO

Title: 000267308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165248
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: -724.661193741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7979 -0.5234 -4.1645 5.0443

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9623 -105.9655 -93.9361 -6.9619 8.7995 8.0983

JOB |

Energies

Energy Value Units
SCF Done: -724.661168905 Eh
Zero-point correction 0.236901 Eh
Thermal correction to Energy 0.252594 Eh
Thermal correction to Enthalpy 0.253538 Eh
Thermal correction to Gibbs Free Energy 0.194209 Eh
Sum of electronic and zero-point Energies -724.424268 Eh
Sum of electronic and thermal Energies -724.408575 Eh
Sum of electronic and thermal Enthalpies -724.407631 Eh
Sum of electronic and thermal Free Energies -724.466960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4668 -0.5581 4.3647 5.0445

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9110 -105.7994 -95.4067 6.5817 9.5971 -7.9718

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