GENERAL INFO

Title: 000251349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H30O8
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: -1304.11528825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8350 -0.0233 -0.0016 2.8351

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7517 -143.2155 -155.4739 0.0049 0.0451 -9.9037

JOB |

Energies

Energy Value Units
SCF Done: -1304.11518068 Eh
Zero-point correction 0.461242 Eh
Thermal correction to Energy 0.493127 Eh
Thermal correction to Enthalpy 0.494071 Eh
Thermal correction to Gibbs Free Energy 0.394310 Eh
Sum of electronic and zero-point Energies -1303.653939 Eh
Sum of electronic and thermal Energies -1303.622054 Eh
Sum of electronic and thermal Enthalpies -1303.621110 Eh
Sum of electronic and thermal Free Energies -1303.720871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 2.8347 0.0055 2.8347

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9374 -133.3487 -158.7519 -0.0049 -6.8702 -0.0168

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