GENERAL INFO

Title: 000214742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9NO3
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: -589.866970449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6441 -2.9291 -0.3096 6.3664

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4514 -59.6102 -71.1212 -0.3903 -0.1608 1.6002

JOB |

Energies

Energy Value Units
SCF Done: -589.866945948 Eh
Zero-point correction 0.159257 Eh
Thermal correction to Energy 0.170415 Eh
Thermal correction to Enthalpy 0.171360 Eh
Thermal correction to Gibbs Free Energy 0.121882 Eh
Sum of electronic and zero-point Energies -589.707689 Eh
Sum of electronic and thermal Energies -589.696531 Eh
Sum of electronic and thermal Enthalpies -589.695586 Eh
Sum of electronic and thermal Free Energies -589.745064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5329 3.1489 0.0253 6.3663

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8809 -59.2594 -71.2577 -0.4625 0.4687 1.0862

Report data Creative Commons License
This HTML file Creative Commons License