GENERAL INFO

Title: 000105518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86732
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: -698.593388128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7063 1.4403 1.0543 1.9196

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4637 -104.4457 -102.2590 -3.6727 0.9435 -2.7312

JOB |

Energies

Energy Value Units
SCF Done: -698.593370582 Eh
Zero-point correction 0.371144 Eh
Thermal correction to Energy 0.391268 Eh
Thermal correction to Enthalpy 0.392212 Eh
Thermal correction to Gibbs Free Energy 0.317717 Eh
Sum of electronic and zero-point Energies -698.222226 Eh
Sum of electronic and thermal Energies -698.202103 Eh
Sum of electronic and thermal Enthalpies -698.201158 Eh
Sum of electronic and thermal Free Energies -698.275653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7061 1.2897 -1.2341 1.9196

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4696 -103.7956 -103.0382 3.7954 0.4407 2.9853

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