GENERAL INFO

Title: 000251684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H27NO5
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: -1169.61817500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0080 -0.4032 6.0091 8.5070

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3619 -148.5856 -144.4735 -6.2958 -3.4939 2.1662

JOB |

Energies

Energy Value Units
SCF Done: -1169.61800892 Eh
Zero-point correction 0.432756 Eh
Thermal correction to Energy 0.458063 Eh
Thermal correction to Enthalpy 0.459008 Eh
Thermal correction to Gibbs Free Energy 0.376546 Eh
Sum of electronic and zero-point Energies -1169.185253 Eh
Sum of electronic and thermal Energies -1169.159946 Eh
Sum of electronic and thermal Enthalpies -1169.159001 Eh
Sum of electronic and thermal Free Energies -1169.241463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5667 -4.4604 5.6231 8.5070

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9532 -147.2993 -143.2291 -4.4691 -5.3133 0.3209

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