GENERAL INFO

Title: 000186935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: -1150.22458047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2196 -2.0938 1.6723 2.6886

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3253 -130.0042 -154.6183 -2.5891 -14.0899 0.3245

JOB |

Energies

Energy Value Units
SCF Done: -1150.22456819 Eh
Zero-point correction 0.389170 Eh
Thermal correction to Energy 0.415719 Eh
Thermal correction to Enthalpy 0.416663 Eh
Thermal correction to Gibbs Free Energy 0.327684 Eh
Sum of electronic and zero-point Energies -1149.835398 Eh
Sum of electronic and thermal Energies -1149.808849 Eh
Sum of electronic and thermal Enthalpies -1149.807905 Eh
Sum of electronic and thermal Free Energies -1149.896884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1329 2.1464 -1.6135 2.6885

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3908 -130.4828 -155.5074 0.6622 13.3085 0.3473

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