GENERAL INFO

Title: 000076359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 O 4
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: -849.959218379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3917 0.3021 0.0820 1.4264

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6358 -103.3825 -111.7922 -0.9130 0.8740 0.8558

JOB |

Energies

Energy Value Units
SCF Done: -849.959346854 Eh
Zero-point correction 0.399317 Eh
Thermal correction to Energy 0.421692 Eh
Thermal correction to Enthalpy 0.422637 Eh
Thermal correction to Gibbs Free Energy 0.348616 Eh
Sum of electronic and zero-point Energies -849.560030 Eh
Sum of electronic and thermal Energies -849.537655 Eh
Sum of electronic and thermal Enthalpies -849.536710 Eh
Sum of electronic and thermal Free Energies -849.610730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4154 0.0654 -0.1601 1.4259

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0434 -103.6093 -111.9646 1.0641 0.3193 -0.3706

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