GENERAL INFO

Title: 000255720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156299
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: -589.965914559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0981 0.3916 0.3412 3.1413

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2710 -67.2188 -73.3412 -2.8132 2.3744 0.2619

JOB |

Energies

Energy Value Units
SCF Done: -589.965917298 Eh
Zero-point correction 0.161252 Eh
Thermal correction to Energy 0.172227 Eh
Thermal correction to Enthalpy 0.173172 Eh
Thermal correction to Gibbs Free Energy 0.124825 Eh
Sum of electronic and zero-point Energies -589.804665 Eh
Sum of electronic and thermal Energies -589.793690 Eh
Sum of electronic and thermal Enthalpies -589.792746 Eh
Sum of electronic and thermal Free Energies -589.841092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0981 0.5195 0.0064 3.1414

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5047 -67.2352 -73.6486 1.6861 -0.0342 0.0133

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