GENERAL INFO

Title: 000239016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H34O4
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: -1005.90918207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6704 -1.1980 2.0335 2.4535

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8714 -133.2834 -140.0727 6.4342 -2.0749 -0.0408

JOB |

Energies

Energy Value Units
SCF Done: -1005.90916759 Eh
Zero-point correction 0.491062 Eh
Thermal correction to Energy 0.518583 Eh
Thermal correction to Enthalpy 0.519527 Eh
Thermal correction to Gibbs Free Energy 0.429394 Eh
Sum of electronic and zero-point Energies -1005.418105 Eh
Sum of electronic and thermal Energies -1005.390584 Eh
Sum of electronic and thermal Enthalpies -1005.389640 Eh
Sum of electronic and thermal Free Energies -1005.479773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6003 -1.1487 2.0831 2.4534

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6264 -133.2298 -140.4513 6.2550 -1.8290 -0.0949

Report data Creative Commons License
This HTML file Creative Commons License