GENERAL INFO

Title: 000290612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13NO2
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: -935.804779980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5759 -1.5094 3.9157 4.4827

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8420 -112.8549 -128.6769 4.6553 8.6770 -0.1339

JOB |

Energies

Energy Value Units
SCF Done: -935.804704440 Eh
Zero-point correction 0.265396 Eh
Thermal correction to Energy 0.282125 Eh
Thermal correction to Enthalpy 0.283069 Eh
Thermal correction to Gibbs Free Energy 0.219954 Eh
Sum of electronic and zero-point Energies -935.539308 Eh
Sum of electronic and thermal Energies -935.522580 Eh
Sum of electronic and thermal Enthalpies -935.521636 Eh
Sum of electronic and thermal Free Energies -935.584751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9623 -1.4258 -3.7699 4.4828

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3915 -112.9692 -126.8506 -4.8687 9.8269 0.3078

Report data Creative Commons License
This HTML file Creative Commons License