GENERAL INFO

Title: 000041919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27130
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: -779.195769168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7663 -1.1699 2.2562 3.0950

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3546 -111.4977 -124.6444 -1.1301 -5.3733 -2.8976

JOB |

Energies

Energy Value Units
SCF Done: -779.195822755 Eh
Zero-point correction 0.455394 Eh
Thermal correction to Energy 0.479576 Eh
Thermal correction to Enthalpy 0.480520 Eh
Thermal correction to Gibbs Free Energy 0.397759 Eh
Sum of electronic and zero-point Energies -778.740429 Eh
Sum of electronic and thermal Energies -778.716247 Eh
Sum of electronic and thermal Enthalpies -778.715303 Eh
Sum of electronic and thermal Free Energies -778.798063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7411 -1.4319 -2.1209 3.0952

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6415 -111.2691 -124.6537 -0.5644 -5.3560 1.6365

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