GENERAL INFO

Title: 000258032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161311
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: -800.712870503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6143 3.4794 -0.0254 5.7791

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4724 -99.4973 -100.6507 8.3510 -5.1441 1.9207

JOB |

Energies

Energy Value Units
SCF Done: -800.712863264 Eh
Zero-point correction 0.251393 Eh
Thermal correction to Energy 0.267278 Eh
Thermal correction to Enthalpy 0.268222 Eh
Thermal correction to Gibbs Free Energy 0.205516 Eh
Sum of electronic and zero-point Energies -800.461471 Eh
Sum of electronic and thermal Energies -800.445585 Eh
Sum of electronic and thermal Enthalpies -800.444641 Eh
Sum of electronic and thermal Free Energies -800.507347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4928 3.5756 -0.6590 5.7797

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6608 -99.9691 -101.8813 8.7114 -8.2374 2.6391

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