GENERAL INFO

Title: 000117128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89758
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: -856.741368016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4030 2.3660 0.8192 2.8701

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0350 -123.0906 -126.4755 -9.2408 -7.4036 -2.1333

JOB |

Energies

Energy Value Units
SCF Done: -856.741343288 Eh
Zero-point correction 0.504721 Eh
Thermal correction to Energy 0.531454 Eh
Thermal correction to Enthalpy 0.532398 Eh
Thermal correction to Gibbs Free Energy 0.443460 Eh
Sum of electronic and zero-point Energies -856.236622 Eh
Sum of electronic and thermal Energies -856.209890 Eh
Sum of electronic and thermal Enthalpies -856.208945 Eh
Sum of electronic and thermal Free Energies -856.297883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2748 -2.4205 0.8685 2.8702

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3630 -122.0709 -126.3688 -9.0085 7.6273 1.5665

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