GENERAL INFO

Title: 000272288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO3
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: -863.385700343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6400 -1.9577 1.4285 2.9262

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1979 -119.6074 -108.5517 -2.8340 -8.9899 4.0103

JOB |

Energies

Energy Value Units
SCF Done: -863.385698200 Eh
Zero-point correction 0.333397 Eh
Thermal correction to Energy 0.351625 Eh
Thermal correction to Enthalpy 0.352569 Eh
Thermal correction to Gibbs Free Energy 0.285744 Eh
Sum of electronic and zero-point Energies -863.052301 Eh
Sum of electronic and thermal Energies -863.034073 Eh
Sum of electronic and thermal Enthalpies -863.033129 Eh
Sum of electronic and thermal Free Energies -863.099954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7201 0.1457 2.3626 2.9261

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3820 -108.1037 -118.4413 -10.8610 2.9337 -5.4370

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