GENERAL INFO

Title: 000263203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26O3
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: -849.839761414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2376 -4.1415 -2.3269 4.7563

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3837 -119.9192 -120.9081 -0.0844 1.7290 -2.9224

JOB |

Energies

Energy Value Units
SCF Done: -849.839748204 Eh
Zero-point correction 0.384667 Eh
Thermal correction to Energy 0.408468 Eh
Thermal correction to Enthalpy 0.409412 Eh
Thermal correction to Gibbs Free Energy 0.325596 Eh
Sum of electronic and zero-point Energies -849.455081 Eh
Sum of electronic and thermal Energies -849.431280 Eh
Sum of electronic and thermal Enthalpies -849.430336 Eh
Sum of electronic and thermal Free Energies -849.514152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2613 -3.7468 2.9190 4.7568

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3409 -120.9501 -121.3400 -1.2626 -0.1794 3.0690

Report data Creative Commons License
This HTML file Creative Commons License