GENERAL INFO

Title: 000244615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H28O2
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: -852.009916231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6444 -0.1779 -0.6653 2.7326

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1477 -120.4950 -123.6628 2.7306 0.3062 0.2170

JOB |

Energies

Energy Value Units
SCF Done: -852.009898200 Eh
Zero-point correction 0.419786 Eh
Thermal correction to Energy 0.441432 Eh
Thermal correction to Enthalpy 0.442376 Eh
Thermal correction to Gibbs Free Energy 0.367068 Eh
Sum of electronic and zero-point Energies -851.590112 Eh
Sum of electronic and thermal Energies -851.568466 Eh
Sum of electronic and thermal Enthalpies -851.567522 Eh
Sum of electronic and thermal Free Energies -851.642831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6295 -0.1864 0.7192 2.7324

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1631 -120.4394 -123.6172 -2.7773 0.4857 -0.4220

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