GENERAL INFO

Title: 000117127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89759
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: -856.740232703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2825 0.3669 -0.8888 2.4768

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0214 -127.3518 -122.6003 -3.9311 -7.7976 -3.9345

JOB |

Energies

Energy Value Units
SCF Done: -856.740221459 Eh
Zero-point correction 0.504269 Eh
Thermal correction to Energy 0.530393 Eh
Thermal correction to Enthalpy 0.531337 Eh
Thermal correction to Gibbs Free Energy 0.443461 Eh
Sum of electronic and zero-point Energies -856.235952 Eh
Sum of electronic and thermal Energies -856.209828 Eh
Sum of electronic and thermal Enthalpies -856.208884 Eh
Sum of electronic and thermal Free Energies -856.296761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2799 0.3753 0.8923 2.4769

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6309 -127.1407 -123.0596 3.8203 -8.1172 4.2155

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