GENERAL INFO

Title: 000122193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 32 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: -854.379205154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8515 -0.2550 -1.3724 1.6350

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1202 -121.4206 -126.2385 -0.0766 -6.9259 -7.1832

JOB |

Energies

Energy Value Units
SCF Done: -854.379154855 Eh
Zero-point correction 0.460358 Eh
Thermal correction to Energy 0.485398 Eh
Thermal correction to Enthalpy 0.486342 Eh
Thermal correction to Gibbs Free Energy 0.401166 Eh
Sum of electronic and zero-point Energies -853.918796 Eh
Sum of electronic and thermal Energies -853.893757 Eh
Sum of electronic and thermal Enthalpies -853.892813 Eh
Sum of electronic and thermal Free Energies -853.977989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9245 -0.1349 -1.3419 1.6351

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7850 -118.1644 -128.6808 -1.7901 -5.0345 -6.6469

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