GENERAL INFO

Title: 000064170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 O 4
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: -963.106824191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8425 -0.7471 0.2870 2.0088

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7849 -123.3850 -132.2898 6.8239 5.2203 4.7873

JOB |

Energies

Energy Value Units
SCF Done: -963.106777629 Eh
Zero-point correction 0.404109 Eh
Thermal correction to Energy 0.424571 Eh
Thermal correction to Enthalpy 0.425515 Eh
Thermal correction to Gibbs Free Energy 0.352385 Eh
Sum of electronic and zero-point Energies -962.702669 Eh
Sum of electronic and thermal Energies -962.682207 Eh
Sum of electronic and thermal Enthalpies -962.681263 Eh
Sum of electronic and thermal Free Energies -962.754393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8029 -0.7027 0.5348 2.0075

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9754 -122.8373 -134.4244 8.3197 1.1325 -1.1356

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