GENERAL INFO

Title: 000138824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 32 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: -665.081979552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7447 0.1404 -0.3372 1.7826

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3648 -106.3464 -104.6047 3.2062 1.0969 -1.4172

JOB |

Energies

Energy Value Units
SCF Done: -665.081987900 Eh
Zero-point correction 0.440477 Eh
Thermal correction to Energy 0.462231 Eh
Thermal correction to Enthalpy 0.463175 Eh
Thermal correction to Gibbs Free Energy 0.387416 Eh
Sum of electronic and zero-point Energies -664.641511 Eh
Sum of electronic and thermal Energies -664.619757 Eh
Sum of electronic and thermal Enthalpies -664.618813 Eh
Sum of electronic and thermal Free Energies -664.694572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7441 -0.1402 -0.3419 1.7828

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4204 -106.4039 -104.4912 3.3760 -0.9684 1.3384

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