GENERAL INFO

Title: 000112805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 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: -851.898277281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1537 -0.8931 -1.3295 1.9739

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0756 -118.6102 -124.1070 -8.8299 -7.6203 -5.7503

JOB |

Energies

Energy Value Units
SCF Done: -851.898287055 Eh
Zero-point correction 0.413753 Eh
Thermal correction to Energy 0.439375 Eh
Thermal correction to Enthalpy 0.440319 Eh
Thermal correction to Gibbs Free Energy 0.352437 Eh
Sum of electronic and zero-point Energies -851.484534 Eh
Sum of electronic and thermal Energies -851.458912 Eh
Sum of electronic and thermal Enthalpies -851.457968 Eh
Sum of electronic and thermal Free Energies -851.545850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1727 0.9139 1.2984 1.9740

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9429 -118.6698 -123.5591 8.8046 7.1605 -5.6268

Report data Creative Commons License
This HTML file Creative Commons License