GENERAL INFO

Title: 000288086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184399
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: -589.961339137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0584 -3.9577 -0.8144 4.1770

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0086 -72.2784 -74.8555 -3.5711 3.8115 -0.3280

JOB |

Energies

Energy Value Units
SCF Done: -589.961328625 Eh
Zero-point correction 0.160696 Eh
Thermal correction to Energy 0.171701 Eh
Thermal correction to Enthalpy 0.172645 Eh
Thermal correction to Gibbs Free Energy 0.122038 Eh
Sum of electronic and zero-point Energies -589.800632 Eh
Sum of electronic and thermal Energies -589.789628 Eh
Sum of electronic and thermal Enthalpies -589.788683 Eh
Sum of electronic and thermal Free Energies -589.839291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1804 -3.5853 1.7889 4.1770

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4196 -72.7399 -74.9757 4.3651 2.5966 -0.2536

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