GENERAL INFO

Title: 000112053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 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: -851.997045286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2831 0.0852 0.8807 2.4485

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7469 -117.7057 -118.4847 -0.5249 -7.5373 -1.8469

JOB |

Energies

Energy Value Units
SCF Done: -851.996971737 Eh
Zero-point correction 0.417224 Eh
Thermal correction to Energy 0.440020 Eh
Thermal correction to Enthalpy 0.440964 Eh
Thermal correction to Gibbs Free Energy 0.363883 Eh
Sum of electronic and zero-point Energies -851.579748 Eh
Sum of electronic and thermal Energies -851.556952 Eh
Sum of electronic and thermal Enthalpies -851.556008 Eh
Sum of electronic and thermal Free Energies -851.633089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2526 0.2676 -0.9216 2.4485

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1983 -116.7691 -119.9639 -2.4807 7.6311 -0.9187

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