GENERAL INFO

Title: 000072416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 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: -1039.31438663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1947 -1.8735 -1.4443 2.3736

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1958 -132.3037 -134.6161 2.5922 1.8252 -2.2995

JOB |

Energies

Energy Value Units
SCF Done: -1039.31423698 Eh
Zero-point correction 0.428445 Eh
Thermal correction to Energy 0.450112 Eh
Thermal correction to Enthalpy 0.451057 Eh
Thermal correction to Gibbs Free Energy 0.380495 Eh
Sum of electronic and zero-point Energies -1038.885792 Eh
Sum of electronic and thermal Energies -1038.864125 Eh
Sum of electronic and thermal Enthalpies -1038.863180 Eh
Sum of electronic and thermal Free Energies -1038.933742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2728 1.9314 -1.3519 2.3733

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4333 -132.3991 -134.3975 3.0223 -2.1236 2.3476

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