GENERAL INFO

Title: 000079906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 1 O 1
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: -439.605850189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9297 0.1180 -0.1119 0.9439

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6562 -57.1393 -60.7421 -1.5507 -0.2091 -1.5155

JOB |

Energies

Energy Value Units
SCF Done: -439.605849725 Eh
Zero-point correction 0.150778 Eh
Thermal correction to Energy 0.160008 Eh
Thermal correction to Enthalpy 0.160952 Eh
Thermal correction to Gibbs Free Energy 0.115474 Eh
Sum of electronic and zero-point Energies -439.455072 Eh
Sum of electronic and thermal Energies -439.445842 Eh
Sum of electronic and thermal Enthalpies -439.444898 Eh
Sum of electronic and thermal Free Energies -439.490376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9308 0.1212 0.0990 0.9439

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5132 -57.0511 -60.8195 1.5751 -0.3800 1.3930

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