GENERAL INFO

Title: 000021093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14583
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: -852.004920872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1219 -2.9664 -0.5265 3.2149

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9926 -125.3534 -117.0782 1.0838 -5.3462 1.9494

JOB |

Energies

Energy Value Units
SCF Done: -852.004877369 Eh
Zero-point correction 0.424061 Eh
Thermal correction to Energy 0.443253 Eh
Thermal correction to Enthalpy 0.444197 Eh
Thermal correction to Gibbs Free Energy 0.378122 Eh
Sum of electronic and zero-point Energies -851.580816 Eh
Sum of electronic and thermal Energies -851.561624 Eh
Sum of electronic and thermal Enthalpies -851.560680 Eh
Sum of electronic and thermal Free Energies -851.626756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1266 2.9847 0.3958 3.2147

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9024 -125.0792 -117.3379 -0.9033 5.4397 2.2604

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