GENERAL INFO

Title: 000270880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9NO3
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: -628.020430043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8112 0.0880 -0.0116 0.8160

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9581 -68.5171 -77.5781 15.5484 -0.0743 0.6056

JOB |

Energies

Energy Value Units
SCF Done: -628.020419984 Eh
Zero-point correction 0.166084 Eh
Thermal correction to Energy 0.177087 Eh
Thermal correction to Enthalpy 0.178031 Eh
Thermal correction to Gibbs Free Energy 0.128972 Eh
Sum of electronic and zero-point Energies -627.854336 Eh
Sum of electronic and thermal Energies -627.843333 Eh
Sum of electronic and thermal Enthalpies -627.842389 Eh
Sum of electronic and thermal Free Energies -627.891448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8095 0.1031 0.0055 0.8160

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3197 -69.0916 -77.5912 16.0347 -0.0018 0.0050

Report data Creative Commons License
This HTML file Creative Commons License