GENERAL INFO

Title: 000272301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192489
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: -671.761511319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9236 3.7979 -2.4078 5.9679

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5728 -86.7687 -94.0739 -5.7560 3.4291 -1.5433

JOB |

Energies

Energy Value Units
SCF Done: -671.761512070 Eh
Zero-point correction 0.265870 Eh
Thermal correction to Energy 0.281734 Eh
Thermal correction to Enthalpy 0.282679 Eh
Thermal correction to Gibbs Free Energy 0.222269 Eh
Sum of electronic and zero-point Energies -671.495642 Eh
Sum of electronic and thermal Energies -671.479778 Eh
Sum of electronic and thermal Enthalpies -671.478833 Eh
Sum of electronic and thermal Free Energies -671.539243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6807 3.6969 0.2065 5.9681

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5350 -85.2647 -93.7582 7.1401 1.6293 -1.7769

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