GENERAL INFO

Title: 000253138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158536
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: -589.897097571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6234 -1.7635 -0.0002 2.3969

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3767 -80.2191 -70.5395 17.4626 0.0009 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -589.897114128 Eh
Zero-point correction 0.159571 Eh
Thermal correction to Energy 0.170823 Eh
Thermal correction to Enthalpy 0.171767 Eh
Thermal correction to Gibbs Free Energy 0.121312 Eh
Sum of electronic and zero-point Energies -589.737543 Eh
Sum of electronic and thermal Energies -589.726292 Eh
Sum of electronic and thermal Enthalpies -589.725347 Eh
Sum of electronic and thermal Free Energies -589.775802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5875 -1.7957 -0.0002 2.3969

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0617 -80.7116 -70.5398 17.0941 0.0012 -0.0013

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