GENERAL INFO

Title: 000108232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 30 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: -776.104741203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4244 0.0315 1.1055 1.8034

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4681 -101.2784 -110.9944 1.0093 -1.3184 5.2230

JOB |

Energies

Energy Value Units
SCF Done: -776.104747052 Eh
Zero-point correction 0.419742 Eh
Thermal correction to Energy 0.442970 Eh
Thermal correction to Enthalpy 0.443915 Eh
Thermal correction to Gibbs Free Energy 0.363306 Eh
Sum of electronic and zero-point Energies -775.685005 Eh
Sum of electronic and thermal Energies -775.661777 Eh
Sum of electronic and thermal Enthalpies -775.660832 Eh
Sum of electronic and thermal Free Energies -775.741441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4481 0.1505 1.0643 1.8034

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4543 -100.4225 -111.9376 0.8468 -1.1748 4.2785

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