GENERAL INFO

Title: 000219792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26O5
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: -924.048313619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3926 0.2437 3.8536 4.5425

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9286 -117.7666 -117.3454 0.1794 -11.7408 4.1463

JOB |

Energies

Energy Value Units
SCF Done: -924.048309568 Eh
Zero-point correction 0.383152 Eh
Thermal correction to Energy 0.407313 Eh
Thermal correction to Enthalpy 0.408258 Eh
Thermal correction to Gibbs Free Energy 0.324017 Eh
Sum of electronic and zero-point Energies -923.665157 Eh
Sum of electronic and thermal Energies -923.640996 Eh
Sum of electronic and thermal Enthalpies -923.640052 Eh
Sum of electronic and thermal Free Energies -923.724292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1266 -3.9957 0.3763 4.5420

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5803 -118.1925 -119.0392 -12.8965 1.8735 3.7719

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