GENERAL INFO

Title: 000108505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85941
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: -851.979233092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6429 -0.7498 1.7501 2.0095

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3123 -119.1244 -121.9866 3.7471 -2.5972 -4.2228

JOB |

Energies

Energy Value Units
SCF Done: -851.979207083 Eh
Zero-point correction 0.416782 Eh
Thermal correction to Energy 0.439329 Eh
Thermal correction to Enthalpy 0.440273 Eh
Thermal correction to Gibbs Free Energy 0.362026 Eh
Sum of electronic and zero-point Energies -851.562425 Eh
Sum of electronic and thermal Energies -851.539878 Eh
Sum of electronic and thermal Enthalpies -851.538934 Eh
Sum of electronic and thermal Free Energies -851.617182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1416 -1.5453 1.2765 2.0093

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5893 -113.0619 -124.9473 4.8980 -0.1810 -1.7789

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