GENERAL INFO

Title: 000250127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26O4
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: -848.913748455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0039 2.5742 -0.0061 2.5743

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0225 -111.0917 -114.9888 -0.0049 -9.3165 -0.0153

JOB |

Energies

Energy Value Units
SCF Done: -848.913679125 Eh
Zero-point correction 0.379772 Eh
Thermal correction to Energy 0.401942 Eh
Thermal correction to Enthalpy 0.402886 Eh
Thermal correction to Gibbs Free Energy 0.325481 Eh
Sum of electronic and zero-point Energies -848.533908 Eh
Sum of electronic and thermal Energies -848.511737 Eh
Sum of electronic and thermal Enthalpies -848.510793 Eh
Sum of electronic and thermal Free Energies -848.588198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 -0.0017 -2.5744 2.5744

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1696 -116.8385 -113.5866 -6.8160 0.0015 0.0033

Report data Creative Commons License
This HTML file Creative Commons License