GENERAL INFO

Title: 000188625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117661
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: -929.551446943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0508 -1.3419 -1.3548 2.1773

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9625 -130.4406 -138.4579 1.9041 -17.5832 -1.1922

JOB |

Energies

Energy Value Units
SCF Done: -929.551349705 Eh
Zero-point correction 0.463428 Eh
Thermal correction to Energy 0.488735 Eh
Thermal correction to Enthalpy 0.489679 Eh
Thermal correction to Gibbs Free Energy 0.402277 Eh
Sum of electronic and zero-point Energies -929.087921 Eh
Sum of electronic and thermal Energies -929.062614 Eh
Sum of electronic and thermal Enthalpies -929.061670 Eh
Sum of electronic and thermal Free Energies -929.149072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0320 1.0059 -1.6322 2.1774

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7452 -130.2798 -138.7490 5.9184 16.5202 -0.5277

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