GENERAL INFO

Title: 000287674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184713
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: -1149.02227966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2628 3.9436 0.5845 4.1818

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8586 -135.8264 -133.6040 -14.1924 10.1886 2.3332

JOB |

Energies

Energy Value Units
SCF Done: -1149.02230605 Eh
Zero-point correction 0.367722 Eh
Thermal correction to Energy 0.392411 Eh
Thermal correction to Enthalpy 0.393355 Eh
Thermal correction to Gibbs Free Energy 0.309403 Eh
Sum of electronic and zero-point Energies -1148.654584 Eh
Sum of electronic and thermal Energies -1148.629895 Eh
Sum of electronic and thermal Enthalpies -1148.628951 Eh
Sum of electronic and thermal Free Energies -1148.712903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6888 -4.1061 0.3912 4.1818

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7938 -140.2903 -135.7074 -12.6659 -9.6549 -5.0677

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