GENERAL INFO

Title: 000268039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O2
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: -800.822231415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1671 -2.4720 -0.6874 4.0760

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2302 -109.0942 -105.4504 9.6928 -1.4170 1.8964

JOB |

Energies

Energy Value Units
SCF Done: -800.822249154 Eh
Zero-point correction 0.253142 Eh
Thermal correction to Energy 0.268586 Eh
Thermal correction to Enthalpy 0.269530 Eh
Thermal correction to Gibbs Free Energy 0.207936 Eh
Sum of electronic and zero-point Energies -800.569107 Eh
Sum of electronic and thermal Energies -800.553663 Eh
Sum of electronic and thermal Enthalpies -800.552719 Eh
Sum of electronic and thermal Free Energies -800.614313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1684 -2.5565 -0.2032 4.0762

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0054 -107.2871 -107.1398 -8.5239 -3.9971 -2.7486

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