GENERAL INFO

Title: 000068169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 32 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: -779.178730285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9294 1.5411 -0.9367 2.0288

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7397 -121.4759 -115.3606 -8.1116 6.5239 0.7699

JOB |

Energies

Energy Value Units
SCF Done: -779.178645301 Eh
Zero-point correction 0.454059 Eh
Thermal correction to Energy 0.478225 Eh
Thermal correction to Enthalpy 0.479169 Eh
Thermal correction to Gibbs Free Energy 0.395798 Eh
Sum of electronic and zero-point Energies -778.724587 Eh
Sum of electronic and thermal Energies -778.700420 Eh
Sum of electronic and thermal Enthalpies -778.699476 Eh
Sum of electronic and thermal Free Energies -778.782848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7838 -1.6091 0.9569 2.0296

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5384 -119.9379 -115.4429 8.5279 -6.5280 0.2946

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