GENERAL INFO

Title: 000091361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59143
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: -856.813013699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1243 0.2895 -1.4430 1.8520

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1174 -124.5241 -131.3961 4.9670 -3.8964 3.3373

JOB |

Energies

Energy Value Units
SCF Done: -856.812992095 Eh
Zero-point correction 0.505936 Eh
Thermal correction to Energy 0.532586 Eh
Thermal correction to Enthalpy 0.533530 Eh
Thermal correction to Gibbs Free Energy 0.444062 Eh
Sum of electronic and zero-point Energies -856.307056 Eh
Sum of electronic and thermal Energies -856.280407 Eh
Sum of electronic and thermal Enthalpies -856.279462 Eh
Sum of electronic and thermal Free Energies -856.368930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1283 0.2484 -1.4475 1.8521

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8543 -124.5077 -131.5857 4.7572 -4.0384 3.3157

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