GENERAL INFO

Title: 000033532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 O 1
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: -777.979634263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7917 -1.2704 2.2240 3.1257

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7792 -112.0320 -120.4278 5.2221 -12.9371 1.6557

JOB |

Energies

Energy Value Units
SCF Done: -777.979627921 Eh
Zero-point correction 0.431095 Eh
Thermal correction to Energy 0.455201 Eh
Thermal correction to Enthalpy 0.456145 Eh
Thermal correction to Gibbs Free Energy 0.371995 Eh
Sum of electronic and zero-point Energies -777.548533 Eh
Sum of electronic and thermal Energies -777.524427 Eh
Sum of electronic and thermal Enthalpies -777.523483 Eh
Sum of electronic and thermal Free Energies -777.607633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3859 1.3926 2.4312 3.1258

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3078 -114.1634 -122.9090 7.8313 13.6496 -4.0944

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