GENERAL INFO

Title: 000262955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O2
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: -838.782910112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2139 -4.9058 0.0735 5.0543

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4065 -110.5552 -113.7998 16.0411 -2.2184 4.1509

JOB |

Energies

Energy Value Units
SCF Done: -838.782917540 Eh
Zero-point correction 0.257640 Eh
Thermal correction to Energy 0.273646 Eh
Thermal correction to Enthalpy 0.274590 Eh
Thermal correction to Gibbs Free Energy 0.214773 Eh
Sum of electronic and zero-point Energies -838.525278 Eh
Sum of electronic and thermal Energies -838.509271 Eh
Sum of electronic and thermal Enthalpies -838.508327 Eh
Sum of electronic and thermal Free Energies -838.568144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2997 -4.7268 1.2301 5.0542

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2366 -108.8831 -115.5385 14.0805 -5.6460 2.9621

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