GENERAL INFO

Title: 000268821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H25NO3
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: -865.864770461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6353 -0.0233 1.6687 2.3365

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9503 -119.8548 -121.7283 -10.7958 -5.2939 -3.2542

JOB |

Energies

Energy Value Units
SCF Done: -865.864820757 Eh
Zero-point correction 0.377009 Eh
Thermal correction to Energy 0.398552 Eh
Thermal correction to Enthalpy 0.399496 Eh
Thermal correction to Gibbs Free Energy 0.325227 Eh
Sum of electronic and zero-point Energies -865.487812 Eh
Sum of electronic and thermal Energies -865.466269 Eh
Sum of electronic and thermal Enthalpies -865.465325 Eh
Sum of electronic and thermal Free Energies -865.539594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4495 -0.9293 -1.5803 2.3370

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9384 -121.2663 -118.6034 13.5842 0.3452 -1.1682

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