GENERAL INFO

Title: 000289500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183358
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: -800.822344952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5695 0.5860 1.3434 5.7592

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7159 -100.9456 -108.5388 7.0953 -6.9349 -0.4844

JOB |

Energies

Energy Value Units
SCF Done: -800.822355479 Eh
Zero-point correction 0.252744 Eh
Thermal correction to Energy 0.268042 Eh
Thermal correction to Enthalpy 0.268986 Eh
Thermal correction to Gibbs Free Energy 0.209886 Eh
Sum of electronic and zero-point Energies -800.569611 Eh
Sum of electronic and thermal Energies -800.554314 Eh
Sum of electronic and thermal Enthalpies -800.553370 Eh
Sum of electronic and thermal Free Energies -800.612469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6031 0.4021 1.2705 5.7594

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4643 -101.1523 -108.2668 8.0626 -5.8733 0.0196

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