GENERAL INFO

Title: 000028218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 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: -853.214253949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0863 0.2961 -2.4013 2.4211

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6998 -128.9748 -105.0417 -1.5255 0.5972 -2.9618

JOB |

Energies

Energy Value Units
SCF Done: -853.214115079 Eh
Zero-point correction 0.438129 Eh
Thermal correction to Energy 0.461750 Eh
Thermal correction to Enthalpy 0.462694 Eh
Thermal correction to Gibbs Free Energy 0.383875 Eh
Sum of electronic and zero-point Energies -852.775986 Eh
Sum of electronic and thermal Energies -852.752366 Eh
Sum of electronic and thermal Enthalpies -852.751421 Eh
Sum of electronic and thermal Free Energies -852.830240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1015 -1.4760 1.9167 2.4213

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7206 -120.0573 -113.7404 0.5626 1.6286 -12.0036

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