GENERAL INFO

Title: 000168811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103017
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: -778.074164642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7921 0.6597 -0.2271 1.0556

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0929 -107.6590 -122.8123 -1.7939 0.5588 -4.5004

JOB |

Energies

Energy Value Units
SCF Done: -778.074061354 Eh
Zero-point correction 0.435720 Eh
Thermal correction to Energy 0.458810 Eh
Thermal correction to Enthalpy 0.459754 Eh
Thermal correction to Gibbs Free Energy 0.380326 Eh
Sum of electronic and zero-point Energies -777.638341 Eh
Sum of electronic and thermal Energies -777.615251 Eh
Sum of electronic and thermal Enthalpies -777.614307 Eh
Sum of electronic and thermal Free Energies -777.693735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7756 -0.6494 -0.3048 1.0565

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0150 -109.1807 -121.1890 -1.8129 -1.0066 6.5065

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