GENERAL INFO

Title: 000285108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22O5
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: -1073.77831527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0149 0.7461 -0.7831 1.0818

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7047 -129.5736 -128.3782 13.5100 12.8815 -7.4589

JOB |

Energies

Energy Value Units
SCF Done: -1073.77832913 Eh
Zero-point correction 0.362205 Eh
Thermal correction to Energy 0.386543 Eh
Thermal correction to Enthalpy 0.387488 Eh
Thermal correction to Gibbs Free Energy 0.304871 Eh
Sum of electronic and zero-point Energies -1073.416124 Eh
Sum of electronic and thermal Energies -1073.391786 Eh
Sum of electronic and thermal Enthalpies -1073.390842 Eh
Sum of electronic and thermal Free Energies -1073.473458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0219 1.0814 0.0124 1.0817

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2732 -121.5114 -130.8947 0.0044 17.6262 -0.0314

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