GENERAL INFO

Title: 000111352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88523
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: -736.627176051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5920 -1.5905 0.4891 2.3029

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8831 -107.7521 -104.0044 4.5451 -6.3933 3.6027

JOB |

Energies

Energy Value Units
SCF Done: -736.627105830 Eh
Zero-point correction 0.374477 Eh
Thermal correction to Energy 0.395676 Eh
Thermal correction to Enthalpy 0.396620 Eh
Thermal correction to Gibbs Free Energy 0.320735 Eh
Sum of electronic and zero-point Energies -736.252628 Eh
Sum of electronic and thermal Energies -736.231430 Eh
Sum of electronic and thermal Enthalpies -736.230486 Eh
Sum of electronic and thermal Free Energies -736.306371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5603 -1.4865 0.8137 2.3035

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5222 -106.4583 -105.5723 2.9995 -6.8928 4.1350

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