GENERAL INFO

Title: 000258656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO7
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: -1164.06967274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2514 2.3760 3.2820 4.6353

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2226 -122.0149 -144.3819 15.8458 11.9097 -0.7664

JOB |

Energies

Energy Value Units
SCF Done: -1164.06970694 Eh
Zero-point correction 0.352090 Eh
Thermal correction to Energy 0.375257 Eh
Thermal correction to Enthalpy 0.376201 Eh
Thermal correction to Gibbs Free Energy 0.297052 Eh
Sum of electronic and zero-point Energies -1163.717617 Eh
Sum of electronic and thermal Energies -1163.694450 Eh
Sum of electronic and thermal Enthalpies -1163.693506 Eh
Sum of electronic and thermal Free Energies -1163.772655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3623 3.8784 -0.9341 4.6362

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5035 -130.0374 -133.9985 -18.2263 -1.1068 11.5230

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