GENERAL INFO

Title: 000281782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191712
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: -723.477373933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0422 1.7932 0.2909 3.5433

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3863 -88.6270 -103.4284 3.2733 2.2425 -3.9957

JOB |

Energies

Energy Value Units
SCF Done: -723.477430411 Eh
Zero-point correction 0.216117 Eh
Thermal correction to Energy 0.231539 Eh
Thermal correction to Enthalpy 0.232484 Eh
Thermal correction to Gibbs Free Energy 0.172849 Eh
Sum of electronic and zero-point Energies -723.261314 Eh
Sum of electronic and thermal Energies -723.245891 Eh
Sum of electronic and thermal Enthalpies -723.244947 Eh
Sum of electronic and thermal Free Energies -723.304582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1776 1.5600 -0.1418 3.5427

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3303 -91.0032 -100.6850 5.1544 1.8870 -6.8922

Report data Creative Commons License
This HTML file Creative Commons License