GENERAL INFO

Title: 30
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/96198
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: -913.384159187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2128 -0.2098 0.6108 1.3740

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9328 -108.3760 -112.6173 -3.0059 -0.7058 -3.8272

JOB |

Energies

Energy Value Units
SCF Done: -913.384159187 Eh
Zero-point correction 0.411118 Eh
Thermal correction to Energy 0.431210 Eh
Thermal correction to Enthalpy 0.432154 Eh
Thermal correction to Gibbs Free Energy 0.361502 Eh
Sum of electronic and zero-point Energies -912.973042 Eh
Sum of electronic and thermal Energies -912.952949 Eh
Sum of electronic and thermal Enthalpies -912.952005 Eh
Sum of electronic and thermal Free Energies -913.022657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2128 -0.2098 0.6108 1.3740

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9328 -108.3760 -112.6173 -3.0059 -0.7058 -3.8272

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