GENERAL INFO

Title: 000113413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87622
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: -661.487835459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3670 -3.0961 1.1238 3.5661

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4427 -106.4858 -101.3038 -8.1555 3.7809 2.4742

JOB |

Energies

Energy Value Units
SCF Done: -661.487829048 Eh
Zero-point correction 0.373548 Eh
Thermal correction to Energy 0.392633 Eh
Thermal correction to Enthalpy 0.393578 Eh
Thermal correction to Gibbs Free Energy 0.327499 Eh
Sum of electronic and zero-point Energies -661.114281 Eh
Sum of electronic and thermal Energies -661.095196 Eh
Sum of electronic and thermal Enthalpies -661.094251 Eh
Sum of electronic and thermal Free Energies -661.160330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3235 3.0404 1.3117 3.5660

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2840 -106.1757 -101.9398 -8.0194 -4.0783 -3.0896

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