GENERAL INFO

Title: 000254816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157035
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: -763.710949480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7713 0.0762 -5.2429 5.2999

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1613 -102.7249 -101.4317 -5.4803 -7.8057 -5.0541

JOB |

Energies

Energy Value Units
SCF Done: -763.710913469 Eh
Zero-point correction 0.253110 Eh
Thermal correction to Energy 0.269220 Eh
Thermal correction to Enthalpy 0.270165 Eh
Thermal correction to Gibbs Free Energy 0.207884 Eh
Sum of electronic and zero-point Energies -763.457803 Eh
Sum of electronic and thermal Energies -763.441693 Eh
Sum of electronic and thermal Enthalpies -763.440749 Eh
Sum of electronic and thermal Free Energies -763.503029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6203 2.9115 4.3857 5.3006

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9632 -97.2700 -109.2957 -2.3397 -6.1142 3.7072

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