GENERAL INFO

Title: 000226312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H31NO6
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: -1094.90072077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7628 1.7452 4.3459 5.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4229 -122.9611 -137.8694 14.4596 9.9560 8.9778

JOB |

Energies

Energy Value Units
SCF Done: -1094.90057707 Eh
Zero-point correction 0.455164 Eh
Thermal correction to Energy 0.480992 Eh
Thermal correction to Enthalpy 0.481936 Eh
Thermal correction to Gibbs Free Energy 0.397027 Eh
Sum of electronic and zero-point Energies -1094.445413 Eh
Sum of electronic and thermal Energies -1094.419585 Eh
Sum of electronic and thermal Enthalpies -1094.418641 Eh
Sum of electronic and thermal Free Energies -1094.503550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1918 2.7771 -3.9887 5.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0053 -123.8849 -142.7605 -19.1435 7.6523 -2.3501

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