GENERAL INFO

Title: 000009924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 1 O 2
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: -745.455325252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6069 -0.7228 2.0378 2.6940

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6698 -82.6480 -102.6748 -5.4019 2.9458 9.0831

JOB |

Energies

Energy Value Units
SCF Done: -745.455304520 Eh
Zero-point correction 0.234883 Eh
Thermal correction to Energy 0.249621 Eh
Thermal correction to Enthalpy 0.250565 Eh
Thermal correction to Gibbs Free Energy 0.191470 Eh
Sum of electronic and zero-point Energies -745.220421 Eh
Sum of electronic and thermal Energies -745.205684 Eh
Sum of electronic and thermal Enthalpies -745.204740 Eh
Sum of electronic and thermal Free Energies -745.263835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6325 -1.1535 1.8055 2.6936

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5174 -86.4315 -99.6443 -7.3691 1.4641 10.5988

Report data Creative Commons License
This HTML file Creative Commons License