GENERAL INFO

Title: 000281785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191706
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: -723.485442394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9395 -0.9538 -0.8264 4.1367

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4794 -98.8436 -98.9082 0.0198 0.9244 -1.7976

JOB |

Energies

Energy Value Units
SCF Done: -723.485434622 Eh
Zero-point correction 0.216254 Eh
Thermal correction to Energy 0.231777 Eh
Thermal correction to Enthalpy 0.232721 Eh
Thermal correction to Gibbs Free Energy 0.172364 Eh
Sum of electronic and zero-point Energies -723.269180 Eh
Sum of electronic and thermal Energies -723.253658 Eh
Sum of electronic and thermal Enthalpies -723.252714 Eh
Sum of electronic and thermal Free Energies -723.313071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9426 1.2520 0.0052 4.1367

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8825 -100.8419 -97.0934 1.0544 0.0047 0.0218

Report data Creative Commons License
This HTML file Creative Commons License