GENERAL INFO

Title: 000228914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H36O2
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: -856.783344635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6245 -0.7828 1.3150 2.2318

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9128 -126.8033 -131.2077 -0.4789 3.3688 -2.1703

JOB |

Energies

Energy Value Units
SCF Done: -856.783289881 Eh
Zero-point correction 0.507736 Eh
Thermal correction to Energy 0.533056 Eh
Thermal correction to Enthalpy 0.534000 Eh
Thermal correction to Gibbs Free Energy 0.448851 Eh
Sum of electronic and zero-point Energies -856.275554 Eh
Sum of electronic and thermal Energies -856.250234 Eh
Sum of electronic and thermal Enthalpies -856.249289 Eh
Sum of electronic and thermal Free Energies -856.334439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6356 -0.6623 1.3670 2.2321

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8995 -127.2687 -130.6821 0.2587 3.7786 -2.0259

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