GENERAL INFO

Title: 000108460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85971
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: -850.073467493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0085 -0.7334 -4.9124 5.0682

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1821 -108.3213 -112.3245 2.5756 4.2783 -12.8198

JOB |

Energies

Energy Value Units
SCF Done: -850.073486298 Eh
Zero-point correction 0.400388 Eh
Thermal correction to Energy 0.424421 Eh
Thermal correction to Enthalpy 0.425365 Eh
Thermal correction to Gibbs Free Energy 0.345170 Eh
Sum of electronic and zero-point Energies -849.673098 Eh
Sum of electronic and thermal Energies -849.649065 Eh
Sum of electronic and thermal Enthalpies -849.648121 Eh
Sum of electronic and thermal Free Energies -849.728317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8696 0.8407 -4.9219 5.0683

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3341 -109.0217 -112.8580 2.9133 -2.3490 13.4987

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