GENERAL INFO

Title: 000271826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171725
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: -724.669970806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0739 -4.6898 2.1879 5.1756

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8777 -110.2703 -94.5328 -4.4312 -3.2722 7.9314

JOB |

Energies

Energy Value Units
SCF Done: -724.669965063 Eh
Zero-point correction 0.238333 Eh
Thermal correction to Energy 0.254322 Eh
Thermal correction to Enthalpy 0.255266 Eh
Thermal correction to Gibbs Free Energy 0.192378 Eh
Sum of electronic and zero-point Energies -724.431632 Eh
Sum of electronic and thermal Energies -724.415643 Eh
Sum of electronic and thermal Enthalpies -724.414699 Eh
Sum of electronic and thermal Free Energies -724.477587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5454 -4.0418 -3.1865 5.1757

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6015 -102.7252 -98.2230 9.4726 -1.3103 -10.7424

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