GENERAL INFO

Title: 29
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/96199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C16H24O4
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -913.374619543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0984 0.0197 0.8227 1.3724

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0540 -110.5177 -109.9538 -2.9601 0.5235 3.7281

JOB |

Energies

Energy Value Units
SCF Done: -913.374619543 Eh
Zero-point correction 0.410878 Eh
Thermal correction to Energy 0.430839 Eh
Thermal correction to Enthalpy 0.431784 Eh
Thermal correction to Gibbs Free Energy 0.361854 Eh
Sum of electronic and zero-point Energies -912.963742 Eh
Sum of electronic and thermal Energies -912.943780 Eh
Sum of electronic and thermal Enthalpies -912.942836 Eh
Sum of electronic and thermal Free Energies -913.012765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0984 0.0197 0.8227 1.3724

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0540 -110.5177 -109.9538 -2.9600 0.5235 3.7281

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