GENERAL INFO

Title: 000218427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129519
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: -800.787827244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3597 -0.6469 -0.0297 1.5061

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9047 -90.7847 -109.6365 -4.4871 -0.5615 1.9925

JOB |

Energies

Energy Value Units
SCF Done: -800.787812393 Eh
Zero-point correction 0.253520 Eh
Thermal correction to Energy 0.269160 Eh
Thermal correction to Enthalpy 0.270105 Eh
Thermal correction to Gibbs Free Energy 0.209485 Eh
Sum of electronic and zero-point Energies -800.534292 Eh
Sum of electronic and thermal Energies -800.518652 Eh
Sum of electronic and thermal Enthalpies -800.517708 Eh
Sum of electronic and thermal Free Energies -800.578327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3503 -0.6673 0.0185 1.5063

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8602 -90.7049 -109.8367 -4.4001 0.0041 -0.0431

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