GENERAL INFO

Title: 000093639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65028
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: -853.210608725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2628 0.8885 0.3047 2.4500

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9860 -122.2140 -126.1069 3.5753 3.2913 2.5315

JOB |

Energies

Energy Value Units
SCF Done: -853.210602228 Eh
Zero-point correction 0.446498 Eh
Thermal correction to Energy 0.465652 Eh
Thermal correction to Enthalpy 0.466597 Eh
Thermal correction to Gibbs Free Energy 0.402724 Eh
Sum of electronic and zero-point Energies -852.764104 Eh
Sum of electronic and thermal Energies -852.744950 Eh
Sum of electronic and thermal Enthalpies -852.744006 Eh
Sum of electronic and thermal Free Energies -852.807878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2546 0.8957 -0.3424 2.4500

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9888 -122.3201 -126.0856 -3.5869 3.3741 -2.5513

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