GENERAL INFO

Title: 000079658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51257
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: -778.067944337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1711 -2.1556 0.0689 2.1635

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6373 -112.2138 -122.4749 6.1629 -1.8859 -1.0103

JOB |

Energies

Energy Value Units
SCF Done: -778.067946021 Eh
Zero-point correction 0.434203 Eh
Thermal correction to Energy 0.457061 Eh
Thermal correction to Enthalpy 0.458005 Eh
Thermal correction to Gibbs Free Energy 0.383300 Eh
Sum of electronic and zero-point Energies -777.633743 Eh
Sum of electronic and thermal Energies -777.610885 Eh
Sum of electronic and thermal Enthalpies -777.609941 Eh
Sum of electronic and thermal Free Energies -777.684646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1583 -2.1561 0.0818 2.1635

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5718 -112.2318 -122.4651 6.2017 -1.9454 -0.9702

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