GENERAL INFO

Title: 000112832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87878
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: -999.055987907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9344 -2.1206 -1.6544 2.8473

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9991 -116.0966 -124.3212 -0.4561 5.1881 -2.5394

JOB |

Energies

Energy Value Units
SCF Done: -999.055940945 Eh
Zero-point correction 0.384883 Eh
Thermal correction to Energy 0.408823 Eh
Thermal correction to Enthalpy 0.409767 Eh
Thermal correction to Gibbs Free Energy 0.332520 Eh
Sum of electronic and zero-point Energies -998.671058 Eh
Sum of electronic and thermal Energies -998.647118 Eh
Sum of electronic and thermal Enthalpies -998.646174 Eh
Sum of electronic and thermal Free Energies -998.723421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8315 2.0334 -1.8117 2.8475

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6230 -116.2687 -124.7172 -0.8126 -4.0771 2.0979

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