GENERAL INFO

Title: 000219464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26O4
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: -848.908131360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9547 1.4864 -1.1507 2.7119

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7689 -101.2959 -112.6504 3.0147 -0.2615 -1.5426

JOB |

Energies

Energy Value Units
SCF Done: -848.908002940 Eh
Zero-point correction 0.379459 Eh
Thermal correction to Energy 0.400792 Eh
Thermal correction to Enthalpy 0.401737 Eh
Thermal correction to Gibbs Free Energy 0.325874 Eh
Sum of electronic and zero-point Energies -848.528544 Eh
Sum of electronic and thermal Energies -848.507211 Eh
Sum of electronic and thermal Enthalpies -848.506266 Eh
Sum of electronic and thermal Free Energies -848.582129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1709 1.2460 1.0448 2.7124

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6943 -100.7474 -112.9088 -2.6106 -1.2185 1.8724

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