GENERAL INFO

Title: 000271466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172031
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: -661.490853966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9418 -0.2911 -0.8686 2.1471

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0112 -101.5765 -100.8313 -0.9463 0.3478 1.4943

JOB |

Energies

Energy Value Units
SCF Done: -661.490842315 Eh
Zero-point correction 0.375597 Eh
Thermal correction to Energy 0.393222 Eh
Thermal correction to Enthalpy 0.394166 Eh
Thermal correction to Gibbs Free Energy 0.331899 Eh
Sum of electronic and zero-point Energies -661.115246 Eh
Sum of electronic and thermal Energies -661.097620 Eh
Sum of electronic and thermal Enthalpies -661.096676 Eh
Sum of electronic and thermal Free Energies -661.158943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9390 0.3558 -0.8504 2.1470

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3004 -101.5547 -100.8795 -0.7266 -0.2294 -1.5133

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