GENERAL INFO

Title: 000046130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 N 2 O 3
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: -959.224730125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6353 1.6998 0.3171 1.8422

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1363 -123.9548 -129.1670 -13.5170 -2.5961 -2.9016

JOB |

Energies

Energy Value Units
SCF Done: -959.224693887 Eh
Zero-point correction 0.398388 Eh
Thermal correction to Energy 0.421871 Eh
Thermal correction to Enthalpy 0.422815 Eh
Thermal correction to Gibbs Free Energy 0.342984 Eh
Sum of electronic and zero-point Energies -958.826306 Eh
Sum of electronic and thermal Energies -958.802823 Eh
Sum of electronic and thermal Enthalpies -958.801879 Eh
Sum of electronic and thermal Free Energies -958.881710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6705 1.6085 0.5960 1.8418

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6918 -123.3998 -129.9986 -12.3302 -4.3411 -1.8808

Report data Creative Commons License
This HTML file Creative Commons License