GENERAL INFO

Title: 000228857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26O3
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: -773.714948145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2792 1.4831 3.4474 4.3908

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9356 -97.3880 -109.9385 5.5577 13.4900 -3.1128

JOB |

Energies

Energy Value Units
SCF Done: -773.714876220 Eh
Zero-point correction 0.373720 Eh
Thermal correction to Energy 0.395713 Eh
Thermal correction to Enthalpy 0.396657 Eh
Thermal correction to Gibbs Free Energy 0.319153 Eh
Sum of electronic and zero-point Energies -773.341156 Eh
Sum of electronic and thermal Energies -773.319164 Eh
Sum of electronic and thermal Enthalpies -773.318219 Eh
Sum of electronic and thermal Free Energies -773.395723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4529 0.9570 3.5138 4.3909

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5289 -96.4968 -110.2208 3.0954 14.3441 -0.9028

Report data Creative Commons License
This HTML file Creative Commons License