GENERAL INFO

Title: 000069956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 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: -848.914127793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 0.0169 1.4376 1.4377

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4418 -120.1491 -111.9620 -3.0303 0.0301 0.1183

JOB |

Energies

Energy Value Units
SCF Done: -848.914128880 Eh
Zero-point correction 0.379311 Eh
Thermal correction to Energy 0.402328 Eh
Thermal correction to Enthalpy 0.403273 Eh
Thermal correction to Gibbs Free Energy 0.321923 Eh
Sum of electronic and zero-point Energies -848.534818 Eh
Sum of electronic and thermal Energies -848.511801 Eh
Sum of electronic and thermal Enthalpies -848.510856 Eh
Sum of electronic and thermal Free Energies -848.592206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 0.0055 1.4377 1.4377

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4357 -120.1569 -111.8119 -2.9909 0.0005 0.0112

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