GENERAL INFO

Title: 000264240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2O2
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: -724.694072174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6432 1.3542 -0.6301 3.0360

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7522 -111.5680 -86.5645 -2.2859 -4.1338 -5.1690

JOB |

Energies

Energy Value Units
SCF Done: -724.694050277 Eh
Zero-point correction 0.239104 Eh
Thermal correction to Energy 0.253403 Eh
Thermal correction to Enthalpy 0.254347 Eh
Thermal correction to Gibbs Free Energy 0.197063 Eh
Sum of electronic and zero-point Energies -724.454946 Eh
Sum of electronic and thermal Energies -724.440647 Eh
Sum of electronic and thermal Enthalpies -724.439703 Eh
Sum of electronic and thermal Free Energies -724.496987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7398 -0.4458 1.2324 3.0371

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8754 -105.2533 -92.4326 6.7704 -0.1076 11.4579

Report data Creative Commons License
This HTML file Creative Commons License