GENERAL INFO

Title: 000229960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2O2
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: -723.473996850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2359 0.0933 -0.0768 6.2371

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3353 -105.6659 -89.2180 -0.2823 1.6662 -0.1744

JOB |

Energies

Energy Value Units
SCF Done: -723.473993309 Eh
Zero-point correction 0.218845 Eh
Thermal correction to Energy 0.232286 Eh
Thermal correction to Enthalpy 0.233230 Eh
Thermal correction to Gibbs Free Energy 0.176964 Eh
Sum of electronic and zero-point Energies -723.255148 Eh
Sum of electronic and thermal Energies -723.241708 Eh
Sum of electronic and thermal Enthalpies -723.240763 Eh
Sum of electronic and thermal Free Energies -723.297029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2356 -0.1106 0.0692 6.2370

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5293 -105.6424 -89.2429 0.3189 -1.6451 -0.6210

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