GENERAL INFO

Title: 000053022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33621
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: -1038.16003248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0026 -1.9778 1.3423 6.4610

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7625 -120.8121 -129.4865 -6.0863 4.5612 -1.5635

JOB |

Energies

Energy Value Units
SCF Done: -1038.16002276 Eh
Zero-point correction 0.405451 Eh
Thermal correction to Energy 0.427852 Eh
Thermal correction to Enthalpy 0.428796 Eh
Thermal correction to Gibbs Free Energy 0.355184 Eh
Sum of electronic and zero-point Energies -1037.754572 Eh
Sum of electronic and thermal Energies -1037.732170 Eh
Sum of electronic and thermal Enthalpies -1037.731226 Eh
Sum of electronic and thermal Free Energies -1037.804839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9700 -2.0505 -1.3798 6.4614

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4666 -120.6796 -129.4673 5.1677 4.0705 1.6412

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