GENERAL INFO

Title: 000284526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24O6
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: -1150.15683502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2409 -1.1317 -0.7678 1.3886

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3278 -130.8878 -166.7627 -3.1300 19.2375 14.9231

JOB |

Energies

Energy Value Units
SCF Done: -1150.15677233 Eh
Zero-point correction 0.391568 Eh
Thermal correction to Energy 0.414918 Eh
Thermal correction to Enthalpy 0.415862 Eh
Thermal correction to Gibbs Free Energy 0.341274 Eh
Sum of electronic and zero-point Energies -1149.765204 Eh
Sum of electronic and thermal Energies -1149.741855 Eh
Sum of electronic and thermal Enthalpies -1149.740910 Eh
Sum of electronic and thermal Free Energies -1149.815499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1601 -1.2017 -0.6773 1.3887

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9859 -129.6878 -171.3596 -2.5233 15.8209 14.6681

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