GENERAL INFO

Title: 000193404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116033
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: -853.184301601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1616 0.5559 1.2931 1.4168

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0679 -123.2807 -127.3820 -2.5040 -1.8755 1.5291

JOB |

Energies

Energy Value Units
SCF Done: -853.184324176 Eh
Zero-point correction 0.438306 Eh
Thermal correction to Energy 0.462491 Eh
Thermal correction to Enthalpy 0.463435 Eh
Thermal correction to Gibbs Free Energy 0.381399 Eh
Sum of electronic and zero-point Energies -852.746018 Eh
Sum of electronic and thermal Energies -852.721833 Eh
Sum of electronic and thermal Enthalpies -852.720889 Eh
Sum of electronic and thermal Free Energies -852.802925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1852 0.5356 -1.2986 1.4168

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8667 -123.4894 -127.4496 1.9945 -1.9857 -1.4517

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