GENERAL INFO

Title: 000235946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H32O2
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: -816.349798411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4891 0.8508 -1.8570 2.5278

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9029 -118.2898 -123.9895 5.6171 -9.1969 1.7405

JOB |

Energies

Energy Value Units
SCF Done: -816.349774707 Eh
Zero-point correction 0.456683 Eh
Thermal correction to Energy 0.479915 Eh
Thermal correction to Enthalpy 0.480859 Eh
Thermal correction to Gibbs Free Energy 0.401881 Eh
Sum of electronic and zero-point Energies -815.893092 Eh
Sum of electronic and thermal Energies -815.869860 Eh
Sum of electronic and thermal Enthalpies -815.868916 Eh
Sum of electronic and thermal Free Energies -815.947894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6175 0.6676 -1.8241 2.5277

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7547 -116.9842 -123.5771 3.7195 -9.2915 0.4042

Report data Creative Commons License
This HTML file Creative Commons License