GENERAL INFO

Title: 000259409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160247
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: -724.659668182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7302 -2.1292 2.7730 4.4359

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3475 -77.0998 -90.0059 8.1141 -7.3678 1.9227

JOB |

Energies

Energy Value Units
SCF Done: -724.659691972 Eh
Zero-point correction 0.239962 Eh
Thermal correction to Energy 0.255119 Eh
Thermal correction to Enthalpy 0.256063 Eh
Thermal correction to Gibbs Free Energy 0.194897 Eh
Sum of electronic and zero-point Energies -724.419730 Eh
Sum of electronic and thermal Energies -724.404573 Eh
Sum of electronic and thermal Enthalpies -724.403629 Eh
Sum of electronic and thermal Free Energies -724.464795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8094 -0.0622 -3.4320 4.4357

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2630 -77.9257 -93.1887 8.5797 7.9827 -5.4049

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