GENERAL INFO

Title: 000236019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9NO2
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: -514.727475049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5710 1.8893 0.1733 4.9491

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9426 -55.4041 -65.6770 5.7108 -0.5154 0.0599

JOB |

Energies

Energy Value Units
SCF Done: -514.727472650 Eh
Zero-point correction 0.153086 Eh
Thermal correction to Energy 0.163854 Eh
Thermal correction to Enthalpy 0.164798 Eh
Thermal correction to Gibbs Free Energy 0.117181 Eh
Sum of electronic and zero-point Energies -514.574387 Eh
Sum of electronic and thermal Energies -514.563619 Eh
Sum of electronic and thermal Enthalpies -514.562674 Eh
Sum of electronic and thermal Free Energies -514.610292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8257 1.0970 0.0028 4.9489

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4484 -57.7055 -65.6479 8.2431 0.0016 0.0072

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