GENERAL INFO

Title: 000238421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO
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: -478.886966153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8787 -0.3016 -0.6183 1.1160

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3879 -73.0872 -61.5881 12.6385 5.9013 1.4514

JOB |

Energies

Energy Value Units
SCF Done: -478.886944686 Eh
Zero-point correction 0.178769 Eh
Thermal correction to Energy 0.189577 Eh
Thermal correction to Enthalpy 0.190521 Eh
Thermal correction to Gibbs Free Energy 0.140167 Eh
Sum of electronic and zero-point Energies -478.708176 Eh
Sum of electronic and thermal Energies -478.697368 Eh
Sum of electronic and thermal Enthalpies -478.696424 Eh
Sum of electronic and thermal Free Energies -478.746777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8535 -0.5097 0.5070 1.1159

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9981 -68.6736 -62.9971 -14.0157 3.3099 -2.8189

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