GENERAL INFO

Title: 000001927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 32 O 3
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: -929.529793697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3228 -0.8725 0.1888 1.5958

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1894 -149.2825 -128.6006 1.3445 4.7705 -7.3741

JOB |

Energies

Energy Value Units
SCF Done: -929.529853329 Eh
Zero-point correction 0.463660 Eh
Thermal correction to Energy 0.490486 Eh
Thermal correction to Enthalpy 0.491430 Eh
Thermal correction to Gibbs Free Energy 0.399301 Eh
Sum of electronic and zero-point Energies -929.066194 Eh
Sum of electronic and thermal Energies -929.039367 Eh
Sum of electronic and thermal Enthalpies -929.038423 Eh
Sum of electronic and thermal Free Energies -929.130552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3430 -0.8420 -0.1830 1.5956

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1627 -149.3540 -128.6520 -0.4406 4.6319 7.5547

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