GENERAL INFO

Title: 000236455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26O2
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: -698.536530890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2005 1.4776 1.8679 2.3901

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8370 -101.5737 -100.6691 -0.8487 -1.2394 -6.5246

JOB |

Energies

Energy Value Units
SCF Done: -698.536429948 Eh
Zero-point correction 0.368414 Eh
Thermal correction to Energy 0.389780 Eh
Thermal correction to Enthalpy 0.390724 Eh
Thermal correction to Gibbs Free Energy 0.314867 Eh
Sum of electronic and zero-point Energies -698.168016 Eh
Sum of electronic and thermal Energies -698.146650 Eh
Sum of electronic and thermal Enthalpies -698.145706 Eh
Sum of electronic and thermal Free Energies -698.221563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1974 0.9639 -1.8305 2.3903

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7189 -96.9658 -99.3110 2.3702 -5.2739 2.6918

Report data Creative Commons License
This HTML file Creative Commons License