GENERAL INFO

Title: 000000860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 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: -853.157860801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9638 0.6695 -0.9748 1.5256

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1359 -122.8938 -121.2805 -7.1818 6.9074 2.8107

JOB |

Energies

Energy Value Units
SCF Done: -853.157877590 Eh
Zero-point correction 0.435971 Eh
Thermal correction to Energy 0.461219 Eh
Thermal correction to Enthalpy 0.462163 Eh
Thermal correction to Gibbs Free Energy 0.374382 Eh
Sum of electronic and zero-point Energies -852.721907 Eh
Sum of electronic and thermal Energies -852.696659 Eh
Sum of electronic and thermal Enthalpies -852.695715 Eh
Sum of electronic and thermal Free Energies -852.783495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8620 0.7592 -1.0037 1.5254

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0028 -124.5101 -121.7237 -7.8026 6.7798 3.7925

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