GENERAL INFO

Title: 000278419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176984
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: -671.758172846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7463 4.3579 -3.4589 5.8314

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5447 -96.0514 -94.1975 -0.7122 -1.5132 11.1954

JOB |

Energies

Energy Value Units
SCF Done: -671.758177215 Eh
Zero-point correction 0.265878 Eh
Thermal correction to Energy 0.282026 Eh
Thermal correction to Enthalpy 0.282971 Eh
Thermal correction to Gibbs Free Energy 0.221686 Eh
Sum of electronic and zero-point Energies -671.492299 Eh
Sum of electronic and thermal Energies -671.476151 Eh
Sum of electronic and thermal Enthalpies -671.475207 Eh
Sum of electronic and thermal Free Energies -671.536491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3879 -3.8931 -4.1131 5.8310

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0401 -93.6463 -97.5287 -0.3561 2.2567 -11.5225

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