GENERAL INFO

Title: 000085741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 O 2
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: -736.659468249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3953 1.0898 -0.3413 1.8031

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1158 -107.3479 -102.4991 -8.1194 -1.1635 0.5426

JOB |

Energies

Energy Value Units
SCF Done: -736.659428044 Eh
Zero-point correction 0.377820 Eh
Thermal correction to Energy 0.397141 Eh
Thermal correction to Enthalpy 0.398085 Eh
Thermal correction to Gibbs Free Energy 0.330102 Eh
Sum of electronic and zero-point Energies -736.281608 Eh
Sum of electronic and thermal Energies -736.262287 Eh
Sum of electronic and thermal Enthalpies -736.261343 Eh
Sum of electronic and thermal Free Energies -736.329326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3770 -1.1516 0.1644 1.8026

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5712 -107.5941 -102.4657 7.6726 2.4410 -0.3144

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