GENERAL INFO

Title: 000273897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170261
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: -1088.82539498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6566 0.5447 1.1794 1.4556

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1057 -129.4585 -116.6383 -1.9256 11.4772 3.4211

JOB |

Energies

Energy Value Units
SCF Done: -1088.82543659 Eh
Zero-point correction 0.346733 Eh
Thermal correction to Energy 0.368649 Eh
Thermal correction to Enthalpy 0.369593 Eh
Thermal correction to Gibbs Free Energy 0.294801 Eh
Sum of electronic and zero-point Energies -1088.478704 Eh
Sum of electronic and thermal Energies -1088.456787 Eh
Sum of electronic and thermal Enthalpies -1088.455843 Eh
Sum of electronic and thermal Free Energies -1088.530636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3196 -1.1206 -0.8719 1.4554

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2469 -122.5619 -118.4283 -0.6201 -4.5494 8.6253

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