GENERAL INFO

Title: 000069285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 32 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: -1155.02750328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4100 -1.0425 2.9420 3.4250

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0579 -138.7054 -151.1886 2.3470 3.2207 -2.1247

JOB |

Energies

Energy Value Units
SCF Done: -1155.02756388 Eh
Zero-point correction 0.476079 Eh
Thermal correction to Energy 0.504972 Eh
Thermal correction to Enthalpy 0.505916 Eh
Thermal correction to Gibbs Free Energy 0.412233 Eh
Sum of electronic and zero-point Energies -1154.551485 Eh
Sum of electronic and thermal Energies -1154.522592 Eh
Sum of electronic and thermal Enthalpies -1154.521648 Eh
Sum of electronic and thermal Free Energies -1154.615331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4219 -1.3373 -2.8132 3.4240

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5786 -138.3992 -151.3192 -1.4519 2.6940 0.9320

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