GENERAL INFO

Title: 000227803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H30O3
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: -928.350662384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8376 -4.7155 0.1481 6.0815

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6852 -138.7219 -125.1224 27.6415 -2.8361 -3.7654

JOB |

Energies

Energy Value Units
SCF Done: -928.350717590 Eh
Zero-point correction 0.442807 Eh
Thermal correction to Energy 0.468059 Eh
Thermal correction to Enthalpy 0.469003 Eh
Thermal correction to Gibbs Free Energy 0.381246 Eh
Sum of electronic and zero-point Energies -927.907910 Eh
Sum of electronic and thermal Energies -927.882659 Eh
Sum of electronic and thermal Enthalpies -927.881715 Eh
Sum of electronic and thermal Free Energies -927.969471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8126 -4.6243 1.0322 6.0815

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6734 -139.8845 -124.4694 28.2724 -8.8113 -0.6023

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