GENERAL INFO

Title: 000156266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95687
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: -856.810768610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8001 0.8342 1.3076 1.7452

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3340 -124.9430 -131.9468 7.8193 3.8619 -5.4791

JOB |

Energies

Energy Value Units
SCF Done: -856.810760303 Eh
Zero-point correction 0.506384 Eh
Thermal correction to Energy 0.532996 Eh
Thermal correction to Enthalpy 0.533940 Eh
Thermal correction to Gibbs Free Energy 0.443449 Eh
Sum of electronic and zero-point Energies -856.304376 Eh
Sum of electronic and thermal Energies -856.277764 Eh
Sum of electronic and thermal Enthalpies -856.276820 Eh
Sum of electronic and thermal Free Energies -856.367311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8268 0.7799 -1.3243 1.7452

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7432 -124.4978 -132.2550 -7.7791 4.3056 5.2053

Report data Creative Commons License
This HTML file Creative Commons License