GENERAL INFO

Title: 000090023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 34 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: -855.593651785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2433 1.3250 -0.9225 1.6327

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2998 -122.6169 -128.1398 -0.6117 0.7074 1.5648

JOB |

Energies

Energy Value Units
SCF Done: -855.593652864 Eh
Zero-point correction 0.483091 Eh
Thermal correction to Energy 0.509038 Eh
Thermal correction to Enthalpy 0.509982 Eh
Thermal correction to Gibbs Free Energy 0.423346 Eh
Sum of electronic and zero-point Energies -855.110562 Eh
Sum of electronic and thermal Energies -855.084615 Eh
Sum of electronic and thermal Enthalpies -855.083671 Eh
Sum of electronic and thermal Free Energies -855.170307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2519 1.3301 0.9128 1.6328

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2513 -122.6305 -128.1620 0.7391 0.7704 -1.6413

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