GENERAL INFO

Title: 000145183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79514
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: -848.828009280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5704 2.1333 0.6262 2.7220

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6943 -99.8916 -110.7399 -2.4436 -1.8221 -3.5784

JOB |

Energies

Energy Value Units
SCF Done: -848.828060238 Eh
Zero-point correction 0.385968 Eh
Thermal correction to Energy 0.404872 Eh
Thermal correction to Enthalpy 0.405817 Eh
Thermal correction to Gibbs Free Energy 0.338101 Eh
Sum of electronic and zero-point Energies -848.442092 Eh
Sum of electronic and thermal Energies -848.423188 Eh
Sum of electronic and thermal Enthalpies -848.422244 Eh
Sum of electronic and thermal Free Energies -848.489959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0092 2.4831 -0.4736 2.7219

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5878 -101.2045 -110.2082 2.1282 -0.7761 4.4096

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