GENERAL INFO

Title: 000034471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 2 O 2
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: -723.516868608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6548 2.9631 1.6156 3.4379

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3209 -84.5110 -94.6286 7.3660 -10.9663 -4.0122

JOB |

Energies

Energy Value Units
SCF Done: -723.516835158 Eh
Zero-point correction 0.218253 Eh
Thermal correction to Energy 0.232876 Eh
Thermal correction to Enthalpy 0.233820 Eh
Thermal correction to Gibbs Free Energy 0.175502 Eh
Sum of electronic and zero-point Energies -723.298583 Eh
Sum of electronic and thermal Energies -723.283959 Eh
Sum of electronic and thermal Enthalpies -723.283015 Eh
Sum of electronic and thermal Free Energies -723.341334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5032 1.8804 2.8347 3.4387

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1224 -84.7877 -97.7993 10.7886 -3.9170 2.4268

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