GENERAL INFO

Title: 000288057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184434
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: -589.961508097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6439 1.4213 -0.2757 3.9210

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4153 -61.0965 -73.3689 -2.5896 0.7633 -1.7465

JOB |

Energies

Energy Value Units
SCF Done: -589.961480614 Eh
Zero-point correction 0.160786 Eh
Thermal correction to Energy 0.172152 Eh
Thermal correction to Enthalpy 0.173096 Eh
Thermal correction to Gibbs Free Energy 0.123752 Eh
Sum of electronic and zero-point Energies -589.800695 Eh
Sum of electronic and thermal Energies -589.789329 Eh
Sum of electronic and thermal Enthalpies -589.788385 Eh
Sum of electronic and thermal Free Energies -589.837729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6968 -1.3061 0.0063 3.9208

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5781 -60.6801 -73.5952 -3.0557 0.0099 0.0089

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