GENERAL INFO

Title: 000065526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 1 O 2
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: -514.808273108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3750 -2.0719 0.2443 3.9678

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6893 -65.3664 -64.5662 4.8989 -2.5385 -0.4861

JOB |

Energies

Energy Value Units
SCF Done: -514.808247860 Eh
Zero-point correction 0.156645 Eh
Thermal correction to Energy 0.166958 Eh
Thermal correction to Enthalpy 0.167903 Eh
Thermal correction to Gibbs Free Energy 0.120336 Eh
Sum of electronic and zero-point Energies -514.651603 Eh
Sum of electronic and thermal Energies -514.641289 Eh
Sum of electronic and thermal Enthalpies -514.640345 Eh
Sum of electronic and thermal Free Energies -514.687912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3087 2.1365 0.4796 3.9677

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6816 -65.4391 -64.9493 -5.1725 0.9264 -0.7341

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