GENERAL INFO

Title: 000078058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -922.958516607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8304 1.8658 -1.6342 3.0826

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1612 -104.0076 -111.8946 10.2075 -7.3888 12.6834

JOB |

Energies

Energy Value Units
SCF Done: -922.958460590 Eh
Zero-point correction 0.375965 Eh
Thermal correction to Energy 0.398511 Eh
Thermal correction to Enthalpy 0.399455 Eh
Thermal correction to Gibbs Free Energy 0.317642 Eh
Sum of electronic and zero-point Energies -922.582495 Eh
Sum of electronic and thermal Energies -922.559950 Eh
Sum of electronic and thermal Enthalpies -922.559005 Eh
Sum of electronic and thermal Free Energies -922.640818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4214 -2.1842 -1.6476 3.0831

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6942 -102.4340 -108.6785 12.7296 9.2776 -10.8958

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