GENERAL INFO

Title: 000247289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H32O2
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: -854.397974490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2559 2.1985 -0.6908 3.2248

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8207 -135.4859 -120.6296 -7.0922 1.6654 -0.5503

JOB |

Energies

Energy Value Units
SCF Done: -854.398247654 Eh
Zero-point correction 0.468358 Eh
Thermal correction to Energy 0.489511 Eh
Thermal correction to Enthalpy 0.490455 Eh
Thermal correction to Gibbs Free Energy 0.420004 Eh
Sum of electronic and zero-point Energies -853.929890 Eh
Sum of electronic and thermal Energies -853.908737 Eh
Sum of electronic and thermal Enthalpies -853.907792 Eh
Sum of electronic and thermal Free Energies -853.978244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3557 2.0684 0.7578 3.2252

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1800 -134.6439 -120.7011 6.7537 1.9955 0.2779

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