GENERAL INFO

Title: 000270081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO6
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: -1088.93872925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0582 -0.2346 2.1290 5.4930

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7325 -114.1823 -140.1817 -0.2960 -13.3494 -8.7437

JOB |

Energies

Energy Value Units
SCF Done: -1088.93879589 Eh
Zero-point correction 0.345161 Eh
Thermal correction to Energy 0.368675 Eh
Thermal correction to Enthalpy 0.369619 Eh
Thermal correction to Gibbs Free Energy 0.290946 Eh
Sum of electronic and zero-point Energies -1088.593635 Eh
Sum of electronic and thermal Energies -1088.570121 Eh
Sum of electronic and thermal Enthalpies -1088.569177 Eh
Sum of electronic and thermal Free Energies -1088.647849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0783 1.3628 -1.5889 5.4928

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7377 -112.8646 -141.4031 -6.5481 12.5245 5.8182

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