GENERAL INFO

Title: 000248147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O
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: -763.694328094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1751 4.7522 -0.6679 4.8020

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6286 -100.7378 -110.3350 -6.8288 2.2582 1.2517

JOB |

Energies

Energy Value Units
SCF Done: -763.694329283 Eh
Zero-point correction 0.251855 Eh
Thermal correction to Energy 0.268014 Eh
Thermal correction to Enthalpy 0.268958 Eh
Thermal correction to Gibbs Free Energy 0.205580 Eh
Sum of electronic and zero-point Energies -763.442474 Eh
Sum of electronic and thermal Energies -763.426315 Eh
Sum of electronic and thermal Enthalpies -763.425371 Eh
Sum of electronic and thermal Free Energies -763.488749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1481 4.7462 -0.7151 4.8020

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5583 -100.8371 -110.4045 -6.9413 2.1832 1.2870

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