GENERAL INFO

Title: 000113028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 32 O 7
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: -1230.16552371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8152 -1.1180 1.0155 1.7163

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3336 -130.8467 -164.7587 2.1028 4.0220 -0.7124

JOB |

Energies

Energy Value Units
SCF Done: -1230.16549834 Eh
Zero-point correction 0.479094 Eh
Thermal correction to Energy 0.510176 Eh
Thermal correction to Enthalpy 0.511120 Eh
Thermal correction to Gibbs Free Energy 0.411169 Eh
Sum of electronic and zero-point Energies -1229.686405 Eh
Sum of electronic and thermal Energies -1229.655323 Eh
Sum of electronic and thermal Enthalpies -1229.654378 Eh
Sum of electronic and thermal Free Energies -1229.754329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6164 1.1561 -1.1099 1.7171

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7715 -130.8463 -164.1221 -1.1698 -3.6641 -2.7389

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