GENERAL INFO

Title: 000012788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 1 O 3
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: -550.625762802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2893 0.9167 0.1044 5.3691

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7281 -64.5826 -64.7468 -3.3917 -0.0759 0.0107

JOB |

Energies

Energy Value Units
SCF Done: -550.625777233 Eh
Zero-point correction 0.130835 Eh
Thermal correction to Energy 0.140408 Eh
Thermal correction to Enthalpy 0.141352 Eh
Thermal correction to Gibbs Free Energy 0.095601 Eh
Sum of electronic and zero-point Energies -550.494942 Eh
Sum of electronic and thermal Energies -550.485370 Eh
Sum of electronic and thermal Enthalpies -550.484425 Eh
Sum of electronic and thermal Free Energies -550.530176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2963 -0.8809 0.0009 5.3691

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5757 -64.5832 -64.7454 -3.5587 0.0007 -0.0007

Report data Creative Commons License
This HTML file Creative Commons License