GENERAL INFO

Title: 000175289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105568
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: -736.596138290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9285 1.2611 2.1796 3.1718

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0784 -104.9741 -103.9472 -2.6596 -2.2772 -1.1442

JOB |

Energies

Energy Value Units
SCF Done: -736.596050676 Eh
Zero-point correction 0.377488 Eh
Thermal correction to Energy 0.397635 Eh
Thermal correction to Enthalpy 0.398579 Eh
Thermal correction to Gibbs Free Energy 0.325992 Eh
Sum of electronic and zero-point Energies -736.218563 Eh
Sum of electronic and thermal Energies -736.198416 Eh
Sum of electronic and thermal Enthalpies -736.197472 Eh
Sum of electronic and thermal Free Energies -736.270059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6152 1.5088 -2.2757 3.1724

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5663 -104.4099 -103.4710 3.6757 -2.7237 0.6989

Report data Creative Commons License
This HTML file Creative Commons License