GENERAL INFO

Title: 000274286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO3
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: -746.967090018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2847 1.2279 -3.7087 5.1040

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6052 -92.7698 -102.0763 3.5589 0.1245 -0.2052

JOB |

Energies

Energy Value Units
SCF Done: -746.967097307 Eh
Zero-point correction 0.272445 Eh
Thermal correction to Energy 0.288962 Eh
Thermal correction to Enthalpy 0.289906 Eh
Thermal correction to Gibbs Free Energy 0.225793 Eh
Sum of electronic and zero-point Energies -746.694652 Eh
Sum of electronic and thermal Energies -746.678135 Eh
Sum of electronic and thermal Enthalpies -746.677191 Eh
Sum of electronic and thermal Free Energies -746.741305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1397 3.9861 -0.5529 5.1042

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9335 -99.3056 -94.7758 2.6585 2.9559 3.8456

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