GENERAL INFO

Title: 000292476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181105
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: -724.755904302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8179 -3.5458 0.0210 3.6390

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5411 -83.3195 -96.5285 -3.6019 0.0126 -0.0813

JOB |

Energies

Energy Value Units
SCF Done: -724.755901887 Eh
Zero-point correction 0.240235 Eh
Thermal correction to Energy 0.255975 Eh
Thermal correction to Enthalpy 0.256920 Eh
Thermal correction to Gibbs Free Energy 0.197101 Eh
Sum of electronic and zero-point Energies -724.515667 Eh
Sum of electronic and thermal Energies -724.499926 Eh
Sum of electronic and thermal Enthalpies -724.498982 Eh
Sum of electronic and thermal Free Energies -724.558801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8566 3.5367 0.0010 3.6390

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5260 -83.0797 -96.5291 -3.6168 -0.0002 0.0004

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