GENERAL INFO

Title: 000295483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H23NO6
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: -1166.29524230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1411 3.2644 -2.7922 4.2980

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8801 -142.3243 -135.7510 7.3339 0.5074 1.0061

JOB |

Energies

Energy Value Units
SCF Done: -1166.29518203 Eh
Zero-point correction 0.377751 Eh
Thermal correction to Energy 0.402603 Eh
Thermal correction to Enthalpy 0.403548 Eh
Thermal correction to Gibbs Free Energy 0.319393 Eh
Sum of electronic and zero-point Energies -1165.917431 Eh
Sum of electronic and thermal Energies -1165.892579 Eh
Sum of electronic and thermal Enthalpies -1165.891634 Eh
Sum of electronic and thermal Free Energies -1165.975789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2137 -0.4073 4.2732 4.2979

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5960 -138.8914 -142.2111 -3.8462 2.2871 3.9879

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