GENERAL INFO

Title: 000254723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H28N2O3
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: -998.482749269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3356 3.7784 3.2657 5.0054

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7364 -129.3508 -133.2817 13.5989 9.3134 -3.4053

JOB |

Energies

Energy Value Units
SCF Done: -998.482718737 Eh
Zero-point correction 0.425398 Eh
Thermal correction to Energy 0.450740 Eh
Thermal correction to Enthalpy 0.451684 Eh
Thermal correction to Gibbs Free Energy 0.366803 Eh
Sum of electronic and zero-point Energies -998.057321 Eh
Sum of electronic and thermal Energies -998.031979 Eh
Sum of electronic and thermal Enthalpies -998.031035 Eh
Sum of electronic and thermal Free Energies -998.115916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1678 2.6142 4.2647 5.0050

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5702 -128.9929 -134.9786 9.9473 13.5686 -2.5184

Report data Creative Commons License
This HTML file Creative Commons License