GENERAL INFO

Title: 000108131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 O 6
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: -1153.78280370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7039 -3.6582 -1.4219 6.1263

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8608 -169.6822 -138.4279 2.8680 4.5353 8.4952

JOB |

Energies

Energy Value Units
SCF Done: -1153.78276650 Eh
Zero-point correction 0.456418 Eh
Thermal correction to Energy 0.483816 Eh
Thermal correction to Enthalpy 0.484760 Eh
Thermal correction to Gibbs Free Energy 0.394058 Eh
Sum of electronic and zero-point Energies -1153.326349 Eh
Sum of electronic and thermal Energies -1153.298951 Eh
Sum of electronic and thermal Enthalpies -1153.298007 Eh
Sum of electronic and thermal Free Energies -1153.388708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4547 -3.9708 -1.3845 6.1261

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8803 -170.3969 -138.1204 1.7724 4.9563 7.7291

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