GENERAL INFO

Title: 000226357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22O6
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: -1148.97654837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2857 -2.0876 -2.3852 3.4205

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7163 -123.7566 -130.5124 4.7220 -13.3985 -1.8245

JOB |

Energies

Energy Value Units
SCF Done: -1148.97657601 Eh
Zero-point correction 0.366418 Eh
Thermal correction to Energy 0.391503 Eh
Thermal correction to Enthalpy 0.392447 Eh
Thermal correction to Gibbs Free Energy 0.309338 Eh
Sum of electronic and zero-point Energies -1148.610158 Eh
Sum of electronic and thermal Energies -1148.585073 Eh
Sum of electronic and thermal Enthalpies -1148.584129 Eh
Sum of electronic and thermal Free Energies -1148.667238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6512 2.0604 -2.1750 3.4209

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8131 -123.1646 -132.7299 2.6485 15.0026 2.5120

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