GENERAL INFO

Title: 000106965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 36 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: -856.805491930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7109 -0.5823 -1.6428 1.8823

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7037 -128.9568 -134.3810 -0.3286 0.2745 -4.2089

JOB |

Energies

Energy Value Units
SCF Done: -856.805391469 Eh
Zero-point correction 0.505028 Eh
Thermal correction to Energy 0.530671 Eh
Thermal correction to Enthalpy 0.531615 Eh
Thermal correction to Gibbs Free Energy 0.445915 Eh
Sum of electronic and zero-point Energies -856.300364 Eh
Sum of electronic and thermal Energies -856.274721 Eh
Sum of electronic and thermal Enthalpies -856.273777 Eh
Sum of electronic and thermal Free Energies -856.359476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6831 0.8235 -1.5482 1.8820

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7431 -130.1959 -133.0284 -0.5981 -0.1159 4.7529

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