GENERAL INFO

Title: 000088485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 O 6
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: -999.184588882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.9244 0.0003 2.9244

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2068 -128.8238 -133.5526 -0.0014 5.8142 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -999.184585382 Eh
Zero-point correction 0.387469 Eh
Thermal correction to Energy 0.412775 Eh
Thermal correction to Enthalpy 0.413719 Eh
Thermal correction to Gibbs Free Energy 0.327897 Eh
Sum of electronic and zero-point Energies -998.797116 Eh
Sum of electronic and thermal Energies -998.771811 Eh
Sum of electronic and thermal Enthalpies -998.770866 Eh
Sum of electronic and thermal Free Energies -998.856688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.9243 0.0002 2.9243

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3565 -129.7137 -133.4034 0.0018 6.2734 -0.0005

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