GENERAL INFO

Title: 000041924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 34 O 1
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: -780.418781070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1870 -2.2550 -1.6954 3.0607

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6794 -132.8717 -117.7543 -17.2274 -12.0345 -6.4301

JOB |

Energies

Energy Value Units
SCF Done: -780.418788548 Eh
Zero-point correction 0.477837 Eh
Thermal correction to Energy 0.502942 Eh
Thermal correction to Enthalpy 0.503886 Eh
Thermal correction to Gibbs Free Energy 0.417344 Eh
Sum of electronic and zero-point Energies -779.940952 Eh
Sum of electronic and thermal Energies -779.915846 Eh
Sum of electronic and thermal Enthalpies -779.914902 Eh
Sum of electronic and thermal Free Energies -780.001445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1734 -2.2426 -1.7212 3.0608

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8501 -132.8324 -118.0420 -17.4550 -12.5800 -6.7051

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