GENERAL INFO

Title: 000082605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52208
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: -736.625860547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0930 -1.5734 0.3049 2.6361

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8094 -107.8407 -103.0133 -9.4992 6.3689 3.3699

JOB |

Energies

Energy Value Units
SCF Done: -736.625796293 Eh
Zero-point correction 0.374517 Eh
Thermal correction to Energy 0.396701 Eh
Thermal correction to Enthalpy 0.397645 Eh
Thermal correction to Gibbs Free Energy 0.316404 Eh
Sum of electronic and zero-point Energies -736.251279 Eh
Sum of electronic and thermal Energies -736.229095 Eh
Sum of electronic and thermal Enthalpies -736.228151 Eh
Sum of electronic and thermal Free Energies -736.309393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1632 1.4611 -0.3631 2.6356

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8745 -107.1606 -103.3762 9.7874 -6.1047 3.2769

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