GENERAL INFO

Title: 000113495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1118.08277582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5111 2.8189 -0.6502 2.9377

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0019 -142.4264 -139.8129 -6.1638 -5.0772 0.7807

JOB |

Energies

Energy Value Units
SCF Done: -1118.08284998 Eh
Zero-point correction 0.496398 Eh
Thermal correction to Energy 0.524274 Eh
Thermal correction to Enthalpy 0.525218 Eh
Thermal correction to Gibbs Free Energy 0.436445 Eh
Sum of electronic and zero-point Energies -1117.586452 Eh
Sum of electronic and thermal Energies -1117.558576 Eh
Sum of electronic and thermal Enthalpies -1117.557632 Eh
Sum of electronic and thermal Free Energies -1117.646404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9830 2.1192 1.7818 2.9380

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9434 -144.2862 -141.1926 7.4952 -2.2961 -1.3557

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