GENERAL INFO

Title: 000266838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO
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: -708.432633406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8849 -0.7152 0.5919 3.0306

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6928 -89.4936 -101.2739 10.9524 -4.3135 -3.3552

JOB |

Energies

Energy Value Units
SCF Done: -708.432593825 Eh
Zero-point correction 0.238800 Eh
Thermal correction to Energy 0.252393 Eh
Thermal correction to Enthalpy 0.253337 Eh
Thermal correction to Gibbs Free Energy 0.198635 Eh
Sum of electronic and zero-point Energies -708.193794 Eh
Sum of electronic and thermal Energies -708.180201 Eh
Sum of electronic and thermal Enthalpies -708.179257 Eh
Sum of electronic and thermal Free Energies -708.233959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8979 -0.7269 0.5074 3.0305

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5564 -88.1991 -101.7769 10.8392 -2.2593 -1.9546

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