GENERAL INFO

Title: 000186090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 O 5
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: -1038.17902188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6216 0.0381 -0.3803 4.6374

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2756 -117.3238 -129.5007 0.1458 -5.2073 -1.9915

JOB |

Energies

Energy Value Units
SCF Done: -1038.17898016 Eh
Zero-point correction 0.405732 Eh
Thermal correction to Energy 0.427984 Eh
Thermal correction to Enthalpy 0.428928 Eh
Thermal correction to Gibbs Free Energy 0.355322 Eh
Sum of electronic and zero-point Energies -1037.773248 Eh
Sum of electronic and thermal Energies -1037.750996 Eh
Sum of electronic and thermal Enthalpies -1037.750052 Eh
Sum of electronic and thermal Free Energies -1037.823658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6141 0.2309 0.4018 4.6373

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2775 -117.5312 -129.4820 -4.2111 5.1973 -1.4935

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