GENERAL INFO

Title: 000175759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 O 3
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: -851.021335271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9838 -0.0431 0.5902 4.0275

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1638 -118.9354 -119.0908 -0.1152 1.1045 -0.0888

JOB |

Energies

Energy Value Units
SCF Done: -851.021319589 Eh
Zero-point correction 0.415351 Eh
Thermal correction to Energy 0.434604 Eh
Thermal correction to Enthalpy 0.435548 Eh
Thermal correction to Gibbs Free Energy 0.369696 Eh
Sum of electronic and zero-point Energies -850.605968 Eh
Sum of electronic and thermal Energies -850.586716 Eh
Sum of electronic and thermal Enthalpies -850.585772 Eh
Sum of electronic and thermal Free Energies -850.651624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9847 0.0245 0.5863 4.0276

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4216 -118.9430 -119.1075 -0.1236 -0.9957 0.1011

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