GENERAL INFO

Title: 000085497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1116.81572838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4382 0.3082 -4.9292 4.9582

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5282 -115.3876 -151.5827 -0.3874 -0.0858 3.3722

JOB |

Energies

Energy Value Units
SCF Done: -1116.81572368 Eh
Zero-point correction 0.465643 Eh
Thermal correction to Energy 0.495513 Eh
Thermal correction to Enthalpy 0.496457 Eh
Thermal correction to Gibbs Free Energy 0.399148 Eh
Sum of electronic and zero-point Energies -1116.350081 Eh
Sum of electronic and thermal Energies -1116.320211 Eh
Sum of electronic and thermal Enthalpies -1116.319266 Eh
Sum of electronic and thermal Free Energies -1116.416576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4613 0.2804 4.9287 4.9582

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5197 -115.4000 -152.7170 0.5578 -0.1446 -3.6157

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