GENERAL INFO

Title: 000226361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H29NO5
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: -1170.78949248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4584 3.2784 0.6969 3.3829

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0866 -157.0058 -138.8286 -5.3646 -10.7819 0.4916

JOB |

Energies

Energy Value Units
SCF Done: -1170.78952494 Eh
Zero-point correction 0.451194 Eh
Thermal correction to Energy 0.480232 Eh
Thermal correction to Enthalpy 0.481176 Eh
Thermal correction to Gibbs Free Energy 0.385855 Eh
Sum of electronic and zero-point Energies -1170.338331 Eh
Sum of electronic and thermal Energies -1170.309293 Eh
Sum of electronic and thermal Enthalpies -1170.308349 Eh
Sum of electronic and thermal Free Energies -1170.403670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1833 3.3730 -0.1744 3.3825

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0666 -158.5417 -139.5440 4.4540 -9.9824 -2.2190

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