GENERAL INFO

Title: 000121536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 O 1
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: -661.481701734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0856 -1.4763 -0.2855 1.8546

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6714 -98.3472 -98.6329 -0.6333 -1.9405 -0.7398

JOB |

Energies

Energy Value Units
SCF Done: -661.481713329 Eh
Zero-point correction 0.376422 Eh
Thermal correction to Energy 0.393654 Eh
Thermal correction to Enthalpy 0.394598 Eh
Thermal correction to Gibbs Free Energy 0.334488 Eh
Sum of electronic and zero-point Energies -661.105291 Eh
Sum of electronic and thermal Energies -661.088060 Eh
Sum of electronic and thermal Enthalpies -661.087115 Eh
Sum of electronic and thermal Free Energies -661.147225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0544 -1.5007 0.2745 1.8545

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6251 -98.3568 -98.6024 0.7203 -1.8814 0.7879

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