GENERAL INFO

Title: 000244544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149149
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: -723.489517791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9793 1.0555 0.0000 2.2432

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9170 -101.3282 -87.6823 3.4753 -0.0009 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -723.489515659 Eh
Zero-point correction 0.217900 Eh
Thermal correction to Energy 0.231583 Eh
Thermal correction to Enthalpy 0.232527 Eh
Thermal correction to Gibbs Free Energy 0.175818 Eh
Sum of electronic and zero-point Energies -723.271616 Eh
Sum of electronic and thermal Energies -723.257933 Eh
Sum of electronic and thermal Enthalpies -723.256989 Eh
Sum of electronic and thermal Free Energies -723.313697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0138 -0.9888 0.0000 2.2435

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3912 -101.6870 -87.6824 -2.1242 0.0012 0.0017

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