GENERAL INFO

Title: 000291761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21NO4
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: -900.632668703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0914 -2.2584 -0.9112 2.4370

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5862 -110.8068 -115.4998 -16.7887 4.3611 3.9758

JOB |

Energies

Energy Value Units
SCF Done: -900.632644738 Eh
Zero-point correction 0.329717 Eh
Thermal correction to Energy 0.352048 Eh
Thermal correction to Enthalpy 0.352992 Eh
Thermal correction to Gibbs Free Energy 0.272776 Eh
Sum of electronic and zero-point Energies -900.302928 Eh
Sum of electronic and thermal Energies -900.280597 Eh
Sum of electronic and thermal Enthalpies -900.279653 Eh
Sum of electronic and thermal Free Energies -900.359869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0488 2.1263 1.1896 2.4369

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1233 -112.6634 -114.9525 17.0343 -2.2896 3.7323

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