GENERAL INFO

Title: 000242219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146201
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: -708.455539179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1712 0.8732 -1.9923 3.8455

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8227 -82.1672 -103.4846 -3.8212 -7.9192 -5.7025

JOB |

Energies

Energy Value Units
SCF Done: -708.455554016 Eh
Zero-point correction 0.238939 Eh
Thermal correction to Energy 0.252429 Eh
Thermal correction to Enthalpy 0.253373 Eh
Thermal correction to Gibbs Free Energy 0.198785 Eh
Sum of electronic and zero-point Energies -708.216615 Eh
Sum of electronic and thermal Energies -708.203125 Eh
Sum of electronic and thermal Enthalpies -708.202181 Eh
Sum of electronic and thermal Free Energies -708.256769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1903 -0.5904 2.0655 3.8461

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9738 -82.9451 -104.3879 5.1144 7.3311 -5.9810

Report data Creative Commons License
This HTML file Creative Commons License