GENERAL INFO

Title: 000131946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 O 8
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: -1304.02359132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2849 -1.0957 -3.5053 5.6434

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6503 -158.8925 -167.4350 -6.5284 22.6223 8.5618

JOB |

Energies

Energy Value Units
SCF Done: -1304.02349467 Eh
Zero-point correction 0.462066 Eh
Thermal correction to Energy 0.491696 Eh
Thermal correction to Enthalpy 0.492640 Eh
Thermal correction to Gibbs Free Energy 0.396479 Eh
Sum of electronic and zero-point Energies -1303.561429 Eh
Sum of electronic and thermal Energies -1303.531798 Eh
Sum of electronic and thermal Enthalpies -1303.530854 Eh
Sum of electronic and thermal Free Energies -1303.627016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1937 -0.5664 -3.7341 5.6438

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7617 -161.6084 -165.9866 -9.4393 22.3787 9.5129

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