GENERAL INFO

Title: 000250689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155691
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: -589.893217722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9028 0.4719 1.1104 4.0850

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5446 -77.4794 -68.4648 7.1379 1.5986 -3.4034

JOB |

Energies

Energy Value Units
SCF Done: -589.893210821 Eh
Zero-point correction 0.160428 Eh
Thermal correction to Energy 0.170848 Eh
Thermal correction to Enthalpy 0.171792 Eh
Thermal correction to Gibbs Free Energy 0.124188 Eh
Sum of electronic and zero-point Energies -589.732782 Eh
Sum of electronic and thermal Energies -589.722363 Eh
Sum of electronic and thermal Enthalpies -589.721419 Eh
Sum of electronic and thermal Free Energies -589.769023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6927 -1.5589 0.7879 4.0850

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2765 -81.3071 -67.5086 5.1309 0.3436 1.0093

Report data Creative Commons License
This HTML file Creative Commons License