GENERAL INFO

Title: 000098107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62166
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: -851.070333597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8167 -1.1048 -1.3617 6.0753

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9985 -128.7514 -114.9766 4.4062 9.8319 -0.7556

JOB |

Energies

Energy Value Units
SCF Done: -851.070328834 Eh
Zero-point correction 0.410538 Eh
Thermal correction to Energy 0.433378 Eh
Thermal correction to Enthalpy 0.434322 Eh
Thermal correction to Gibbs Free Energy 0.352891 Eh
Sum of electronic and zero-point Energies -850.659791 Eh
Sum of electronic and thermal Energies -850.636951 Eh
Sum of electronic and thermal Enthalpies -850.636007 Eh
Sum of electronic and thermal Free Energies -850.717438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8187 1.1538 1.3120 6.0753

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.8885 -128.7550 -114.9597 -4.9756 -10.0060 -0.1109

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