GENERAL INFO

Title: 000228201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H29NO4
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: -1095.61817277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5619 1.1760 -0.0277 1.3037

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0872 -128.9363 -156.8733 -4.3739 -7.3677 -2.6981

JOB |

Energies

Energy Value Units
SCF Done: -1095.61816246 Eh
Zero-point correction 0.451219 Eh
Thermal correction to Energy 0.475242 Eh
Thermal correction to Enthalpy 0.476187 Eh
Thermal correction to Gibbs Free Energy 0.394013 Eh
Sum of electronic and zero-point Energies -1095.166943 Eh
Sum of electronic and thermal Energies -1095.142920 Eh
Sum of electronic and thermal Enthalpies -1095.141976 Eh
Sum of electronic and thermal Free Energies -1095.224149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7218 1.0835 0.0689 1.3037

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4188 -128.0821 -155.5757 -0.6251 -8.2759 2.4148

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