GENERAL INFO

Title: 000095639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60816
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: -723.465661294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8121 3.0144 -0.9918 4.2400

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2990 -98.3281 -85.7996 5.7454 -0.7524 -2.6936

JOB |

Energies

Energy Value Units
SCF Done: -723.465672707 Eh
Zero-point correction 0.217988 Eh
Thermal correction to Energy 0.231827 Eh
Thermal correction to Enthalpy 0.232771 Eh
Thermal correction to Gibbs Free Energy 0.175748 Eh
Sum of electronic and zero-point Energies -723.247685 Eh
Sum of electronic and thermal Energies -723.233846 Eh
Sum of electronic and thermal Enthalpies -723.232902 Eh
Sum of electronic and thermal Free Energies -723.289925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6515 2.9846 1.4303 4.2408

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5656 -99.1806 -86.1649 -5.1364 2.9739 3.5724

Report data Creative Commons License
This HTML file Creative Commons License