GENERAL INFO

Title: 000080353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -698.605888003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4993 1.3779 0.9774 2.2587

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0194 -102.4581 -99.3783 7.1890 6.4305 -2.2597

JOB |

Energies

Energy Value Units
SCF Done: -698.605893814 Eh
Zero-point correction 0.376956 Eh
Thermal correction to Energy 0.394813 Eh
Thermal correction to Enthalpy 0.395757 Eh
Thermal correction to Gibbs Free Energy 0.330988 Eh
Sum of electronic and zero-point Energies -698.228937 Eh
Sum of electronic and thermal Energies -698.211081 Eh
Sum of electronic and thermal Enthalpies -698.210137 Eh
Sum of electronic and thermal Free Energies -698.274906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4318 1.4621 0.9557 2.2586

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3715 -103.0870 -99.5836 7.4102 6.2082 -2.5562

Report data Creative Commons License
This HTML file Creative Commons License