GENERAL INFO

Title: 000278519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176910
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: -671.762204425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3134 2.0934 0.8444 2.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1680 -101.2317 -87.7490 5.3455 0.9710 -3.5292

JOB |

Energies

Energy Value Units
SCF Done: -671.762221376 Eh
Zero-point correction 0.261190 Eh
Thermal correction to Energy 0.279268 Eh
Thermal correction to Enthalpy 0.280212 Eh
Thermal correction to Gibbs Free Energy 0.214518 Eh
Sum of electronic and zero-point Energies -671.501031 Eh
Sum of electronic and thermal Energies -671.482953 Eh
Sum of electronic and thermal Enthalpies -671.482009 Eh
Sum of electronic and thermal Free Energies -671.547703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3782 1.8924 1.1589 2.6122

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6769 -99.9633 -89.7077 4.3397 1.2430 -5.9590

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