GENERAL INFO

Title: 000239727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153727
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: -589.966729248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9779 0.0003 -2.5672 3.9318

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0753 -82.7893 -69.4856 -0.0008 2.8299 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -589.966743520 Eh
Zero-point correction 0.164405 Eh
Thermal correction to Energy 0.173402 Eh
Thermal correction to Enthalpy 0.174346 Eh
Thermal correction to Gibbs Free Energy 0.129878 Eh
Sum of electronic and zero-point Energies -589.802339 Eh
Sum of electronic and thermal Energies -589.793342 Eh
Sum of electronic and thermal Enthalpies -589.792398 Eh
Sum of electronic and thermal Free Energies -589.836865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0178 0.0000 -2.5201 3.9317

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2181 -82.7892 -69.5757 -0.0001 -2.6617 -0.0001

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