GENERAL INFO

Title: 000245411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152487
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: -848.913952523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0028 -0.3111 -3.0103 3.0264

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3579 -107.5261 -119.1629 4.5566 -0.4707 -1.2863

JOB |

Energies

Energy Value Units
SCF Done: -848.913935339 Eh
Zero-point correction 0.380601 Eh
Thermal correction to Energy 0.402681 Eh
Thermal correction to Enthalpy 0.403625 Eh
Thermal correction to Gibbs Free Energy 0.322694 Eh
Sum of electronic and zero-point Energies -848.533334 Eh
Sum of electronic and thermal Energies -848.511254 Eh
Sum of electronic and thermal Enthalpies -848.510310 Eh
Sum of electronic and thermal Free Energies -848.591241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0203 -2.9518 0.6669 3.0263

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2331 -118.5583 -108.0973 -1.1669 -4.2741 2.5478

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