GENERAL INFO

Title: 000090133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -480.068882908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0920 -0.8716 -0.1706 0.8929

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7146 -61.6432 -71.1013 1.9228 -1.3884 0.7180

JOB |

Energies

Energy Value Units
SCF Done: -480.068845555 Eh
Zero-point correction 0.201044 Eh
Thermal correction to Energy 0.212959 Eh
Thermal correction to Enthalpy 0.213903 Eh
Thermal correction to Gibbs Free Energy 0.162058 Eh
Sum of electronic and zero-point Energies -479.867802 Eh
Sum of electronic and thermal Energies -479.855886 Eh
Sum of electronic and thermal Enthalpies -479.854942 Eh
Sum of electronic and thermal Free Energies -479.906787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0399 -0.8863 0.1026 0.8931

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4695 -61.9775 -71.2195 -0.7196 0.3188 -0.2208

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