GENERAL INFO

Title: 000089745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 34 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: -1156.07031095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0188 0.0221 -0.0010 0.0290

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3995 -159.4851 -138.5268 -5.5620 12.9507 -2.3338

JOB |

Energies

Energy Value Units
SCF Done: -1156.07024380 Eh
Zero-point correction 0.493408 Eh
Thermal correction to Energy 0.522946 Eh
Thermal correction to Enthalpy 0.523890 Eh
Thermal correction to Gibbs Free Energy 0.428935 Eh
Sum of electronic and zero-point Energies -1155.576836 Eh
Sum of electronic and thermal Energies -1155.547298 Eh
Sum of electronic and thermal Enthalpies -1155.546354 Eh
Sum of electronic and thermal Free Energies -1155.641309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0219 0.0008 0.0191 0.0290

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2903 -140.5008 -155.6125 -8.5093 -16.3703 4.6224

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