GENERAL INFO

Title: 000286552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11NO
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: -554.989891507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3326 -2.5788 0.0569 7.7731

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5052 -69.9187 -77.1986 4.4740 -1.2657 0.0799

JOB |

Energies

Energy Value Units
SCF Done: -554.989891291 Eh
Zero-point correction 0.187996 Eh
Thermal correction to Energy 0.201076 Eh
Thermal correction to Enthalpy 0.202020 Eh
Thermal correction to Gibbs Free Energy 0.146234 Eh
Sum of electronic and zero-point Energies -554.801895 Eh
Sum of electronic and thermal Energies -554.788816 Eh
Sum of electronic and thermal Enthalpies -554.787872 Eh
Sum of electronic and thermal Free Energies -554.843657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3060 -2.6533 0.0468 7.7730

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3877 -69.8576 -77.1864 -4.7338 -0.4450 -0.0423

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