GENERAL INFO

Title: 000084647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 N 1 O 4
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: -894.544685021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6699 0.0541 -0.0007 5.6701

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9692 -115.1418 -102.5050 -16.8495 -0.0011 -0.0037

JOB |

Energies

Energy Value Units
SCF Done: -894.544686553 Eh
Zero-point correction 0.220760 Eh
Thermal correction to Energy 0.236992 Eh
Thermal correction to Enthalpy 0.237936 Eh
Thermal correction to Gibbs Free Energy 0.172243 Eh
Sum of electronic and zero-point Energies -894.323926 Eh
Sum of electronic and thermal Energies -894.307694 Eh
Sum of electronic and thermal Enthalpies -894.306750 Eh
Sum of electronic and thermal Free Energies -894.372443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6701 0.0220 -0.0007 5.6701

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5731 -114.9518 -102.5051 -16.7878 -0.0014 -0.0037

Report data Creative Commons License
This HTML file Creative Commons License