GENERAL INFO

Title: 000275841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO2
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: -671.731595945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3301 5.8959 -0.5363 6.3623

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4166 -107.2248 -91.3877 -2.7744 0.2376 1.4498

JOB |

Energies

Energy Value Units
SCF Done: -671.731605728 Eh
Zero-point correction 0.264302 Eh
Thermal correction to Energy 0.279881 Eh
Thermal correction to Enthalpy 0.280825 Eh
Thermal correction to Gibbs Free Energy 0.221637 Eh
Sum of electronic and zero-point Energies -671.467303 Eh
Sum of electronic and thermal Energies -671.451725 Eh
Sum of electronic and thermal Enthalpies -671.450780 Eh
Sum of electronic and thermal Free Energies -671.509968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0419 -5.5872 0.0044 6.3616

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0080 -108.3770 -91.2556 -0.7900 -0.0124 -0.0353

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