GENERAL INFO

Title: 000278362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17NO2
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: -633.699045159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2943 -4.6046 -2.6085 5.7680

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6650 -90.0406 -85.4805 5.8425 -0.4518 -5.6945

JOB |

Energies

Energy Value Units
SCF Done: -633.699023777 Eh
Zero-point correction 0.256695 Eh
Thermal correction to Energy 0.274065 Eh
Thermal correction to Enthalpy 0.275009 Eh
Thermal correction to Gibbs Free Energy 0.210722 Eh
Sum of electronic and zero-point Energies -633.442329 Eh
Sum of electronic and thermal Energies -633.424959 Eh
Sum of electronic and thermal Enthalpies -633.424014 Eh
Sum of electronic and thermal Free Energies -633.488302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8864 -4.5982 3.3682 5.7684

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2641 -92.1178 -88.3855 -1.6328 -0.4302 6.9679

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