GENERAL INFO

Title: 000117135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89752
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: -855.520856297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3381 0.2077 -0.0660 0.4023

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2157 -130.4393 -121.3166 1.7033 1.0576 -2.0809

JOB |

Energies

Energy Value Units
SCF Done: -855.520832038 Eh
Zero-point correction 0.481488 Eh
Thermal correction to Energy 0.507771 Eh
Thermal correction to Enthalpy 0.508715 Eh
Thermal correction to Gibbs Free Energy 0.418434 Eh
Sum of electronic and zero-point Energies -855.039344 Eh
Sum of electronic and thermal Energies -855.013061 Eh
Sum of electronic and thermal Enthalpies -855.012117 Eh
Sum of electronic and thermal Free Energies -855.102398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3346 0.2181 0.0502 0.4025

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2317 -130.2596 -121.6107 -1.3664 1.0303 2.6357

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