GENERAL INFO

Title: 000103978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 36 O 2
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: -856.816226184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3222 1.1123 -1.1912 1.6613

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1866 -119.0769 -131.7374 -9.3099 8.5929 4.0827

JOB |

Energies

Energy Value Units
SCF Done: -856.816125568 Eh
Zero-point correction 0.505329 Eh
Thermal correction to Energy 0.532132 Eh
Thermal correction to Enthalpy 0.533076 Eh
Thermal correction to Gibbs Free Energy 0.441584 Eh
Sum of electronic and zero-point Energies -856.310796 Eh
Sum of electronic and thermal Energies -856.283994 Eh
Sum of electronic and thermal Enthalpies -856.283050 Eh
Sum of electronic and thermal Free Energies -856.374542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2553 1.0843 -1.2325 1.6613

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0564 -120.0881 -131.9239 -9.9700 8.8147 4.1466

Report data Creative Commons License
This HTML file Creative Commons License