GENERAL INFO

Title: 000289964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H26O
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: -661.493265699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0681 1.0139 0.5786 2.3748

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7686 -99.7501 -100.5358 -0.4467 1.6059 -0.5971

JOB |

Energies

Energy Value Units
SCF Done: -661.493303733 Eh
Zero-point correction 0.375868 Eh
Thermal correction to Energy 0.393322 Eh
Thermal correction to Enthalpy 0.394267 Eh
Thermal correction to Gibbs Free Energy 0.332552 Eh
Sum of electronic and zero-point Energies -661.117436 Eh
Sum of electronic and thermal Energies -661.099981 Eh
Sum of electronic and thermal Enthalpies -661.099037 Eh
Sum of electronic and thermal Free Energies -661.160751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0505 -1.0471 -0.5823 2.3749

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0031 -99.7695 -100.5849 0.4049 -1.4972 -0.5471

Report data Creative Commons License
This HTML file Creative Commons License