GENERAL INFO

Title: 000282110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191519
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: -589.869762089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8605 -0.1931 0.0007 5.8637

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6106 -67.7653 -70.8089 13.2020 -0.0011 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -589.869757935 Eh
Zero-point correction 0.158271 Eh
Thermal correction to Energy 0.169712 Eh
Thermal correction to Enthalpy 0.170656 Eh
Thermal correction to Gibbs Free Energy 0.120755 Eh
Sum of electronic and zero-point Energies -589.711487 Eh
Sum of electronic and thermal Energies -589.700046 Eh
Sum of electronic and thermal Enthalpies -589.699102 Eh
Sum of electronic and thermal Free Energies -589.749003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8439 0.4790 0.0007 5.8635

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4137 -69.0516 -70.8091 13.3669 0.0014 -0.0017

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