GENERAL INFO

Title: 000227545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143106
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: -848.910081277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 1.1886 -0.0097 1.1887

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4839 -97.0413 -117.7604 0.0206 0.8971 -0.2071

JOB |

Energies

Energy Value Units
SCF Done: -848.910015814 Eh
Zero-point correction 0.379796 Eh
Thermal correction to Energy 0.402623 Eh
Thermal correction to Enthalpy 0.403567 Eh
Thermal correction to Gibbs Free Energy 0.321655 Eh
Sum of electronic and zero-point Energies -848.530220 Eh
Sum of electronic and thermal Energies -848.507393 Eh
Sum of electronic and thermal Enthalpies -848.506449 Eh
Sum of electronic and thermal Free Energies -848.588361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0028 -1.1887 -0.0024 1.1887

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4323 -97.0687 -117.8142 -0.0009 -0.3397 0.0098

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