GENERAL INFO

Title: 000297427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187108
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: -723.504596414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0461 -1.4401 -1.2530 2.7983

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6511 -94.8469 -89.4519 -9.0110 -1.5867 -7.0777

JOB |

Energies

Energy Value Units
SCF Done: -723.504639499 Eh
Zero-point correction 0.218371 Eh
Thermal correction to Energy 0.232334 Eh
Thermal correction to Enthalpy 0.233278 Eh
Thermal correction to Gibbs Free Energy 0.176106 Eh
Sum of electronic and zero-point Energies -723.286269 Eh
Sum of electronic and thermal Energies -723.272305 Eh
Sum of electronic and thermal Enthalpies -723.271361 Eh
Sum of electronic and thermal Free Energies -723.328534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3170 0.5849 1.4564 2.7985

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7378 -87.1630 -93.9895 7.9722 5.9138 -5.3870

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