GENERAL INFO

Title: 000294145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21NO3
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: -749.247277636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3902 -1.5720 2.2350 3.6304

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2588 -92.6038 -100.2024 0.6795 3.6740 -1.9397

JOB |

Energies

Energy Value Units
SCF Done: -749.247248837 Eh
Zero-point correction 0.314206 Eh
Thermal correction to Energy 0.330874 Eh
Thermal correction to Enthalpy 0.331818 Eh
Thermal correction to Gibbs Free Energy 0.268644 Eh
Sum of electronic and zero-point Energies -748.933043 Eh
Sum of electronic and thermal Energies -748.916375 Eh
Sum of electronic and thermal Enthalpies -748.915431 Eh
Sum of electronic and thermal Free Energies -748.978605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5344 -2.0820 -1.5566 3.6306

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8978 -91.5202 -100.1761 0.8397 3.9453 -0.1787

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