GENERAL INFO

Title: 000229896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H28O4
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: -850.058606957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2879 -0.5928 0.2381 0.7007

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5115 -105.7570 -107.2667 5.5640 1.3603 -3.7385

JOB |

Energies

Energy Value Units
SCF Done: -850.058578568 Eh
Zero-point correction 0.402922 Eh
Thermal correction to Energy 0.424971 Eh
Thermal correction to Enthalpy 0.425915 Eh
Thermal correction to Gibbs Free Energy 0.347854 Eh
Sum of electronic and zero-point Energies -849.655657 Eh
Sum of electronic and thermal Energies -849.633608 Eh
Sum of electronic and thermal Enthalpies -849.632663 Eh
Sum of electronic and thermal Free Energies -849.710724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5170 0.2691 0.3884 0.7005

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9480 -111.8235 -109.7395 -11.5642 -6.5993 -1.1016

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