GENERAL INFO

Title: 000003931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1638
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: -854.376638296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4230 0.6925 -0.4408 1.6428

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1034 -122.2992 -122.0245 2.5839 -3.5292 0.9018

JOB |

Energies

Energy Value Units
SCF Done: -854.376631756 Eh
Zero-point correction 0.459364 Eh
Thermal correction to Energy 0.485096 Eh
Thermal correction to Enthalpy 0.486041 Eh
Thermal correction to Gibbs Free Energy 0.395708 Eh
Sum of electronic and zero-point Energies -853.917268 Eh
Sum of electronic and thermal Energies -853.891535 Eh
Sum of electronic and thermal Enthalpies -853.890591 Eh
Sum of electronic and thermal Free Energies -853.980924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4102 0.7139 -0.4479 1.6428

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0069 -122.5193 -122.0947 2.9847 -3.7033 1.0287

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