GENERAL INFO

Title: 000029772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 O 3
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: -849.851219293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3656 4.9939 1.6227 6.2369

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4646 -130.6509 -114.6947 12.8742 1.7287 -6.1827

JOB |

Energies

Energy Value Units
SCF Done: -849.851127703 Eh
Zero-point correction 0.387156 Eh
Thermal correction to Energy 0.409476 Eh
Thermal correction to Enthalpy 0.410420 Eh
Thermal correction to Gibbs Free Energy 0.329398 Eh
Sum of electronic and zero-point Energies -849.463971 Eh
Sum of electronic and thermal Energies -849.441652 Eh
Sum of electronic and thermal Enthalpies -849.440708 Eh
Sum of electronic and thermal Free Energies -849.521730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1292 5.1931 -1.4619 6.2368

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6881 -132.4858 -114.2771 -14.8152 1.1266 5.5811

Report data Creative Commons License
This HTML file Creative Commons License