GENERAL INFO

Title: 000277942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177318
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: -514.802946293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8502 0.3374 -0.8349 1.2384

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5714 -54.8542 -68.0694 2.5286 -0.1014 4.3885

JOB |

Energies

Energy Value Units
SCF Done: -514.802944357 Eh
Zero-point correction 0.156932 Eh
Thermal correction to Energy 0.167102 Eh
Thermal correction to Enthalpy 0.168046 Eh
Thermal correction to Gibbs Free Energy 0.120967 Eh
Sum of electronic and zero-point Energies -514.646012 Eh
Sum of electronic and thermal Energies -514.635842 Eh
Sum of electronic and thermal Enthalpies -514.634898 Eh
Sum of electronic and thermal Free Energies -514.681977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8729 -0.2654 0.8373 1.2383

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6255 -54.3161 -68.3641 -2.4159 0.4114 3.8756

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