GENERAL INFO

Title: 000210671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126980
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: -800.797120959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1900 1.6730 0.5297 1.7652

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9045 -95.1059 -109.5359 3.2438 -2.6840 2.1029

JOB |

Energies

Energy Value Units
SCF Done: -800.797089767 Eh
Zero-point correction 0.253060 Eh
Thermal correction to Energy 0.268507 Eh
Thermal correction to Enthalpy 0.269451 Eh
Thermal correction to Gibbs Free Energy 0.208296 Eh
Sum of electronic and zero-point Energies -800.544030 Eh
Sum of electronic and thermal Energies -800.528583 Eh
Sum of electronic and thermal Enthalpies -800.527639 Eh
Sum of electronic and thermal Free Energies -800.588793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1522 1.6279 -0.6653 1.7652

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1858 -95.5564 -108.9692 -3.9414 -2.7965 -3.1075

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