GENERAL INFO

Title: 000258969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO3
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: -786.213128383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2436 0.6486 -0.0555 0.6951

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4371 -100.3918 -101.4249 8.1673 -6.6148 -4.4911

JOB |

Energies

Energy Value Units
SCF Done: -786.213099865 Eh
Zero-point correction 0.299444 Eh
Thermal correction to Energy 0.317890 Eh
Thermal correction to Enthalpy 0.318834 Eh
Thermal correction to Gibbs Free Energy 0.250622 Eh
Sum of electronic and zero-point Energies -785.913656 Eh
Sum of electronic and thermal Energies -785.895210 Eh
Sum of electronic and thermal Enthalpies -785.894265 Eh
Sum of electronic and thermal Free Energies -785.962477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2407 0.4933 0.4255 0.6945

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4823 -96.6148 -105.2029 10.2769 1.4075 0.7381

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