GENERAL INFO

Title: 000085240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54450
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: -999.185018479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.0461 0.0001 3.0461

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4813 -127.9886 -134.4653 0.0001 6.6822 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -999.185004940 Eh
Zero-point correction 0.386674 Eh
Thermal correction to Energy 0.411850 Eh
Thermal correction to Enthalpy 0.412794 Eh
Thermal correction to Gibbs Free Energy 0.328206 Eh
Sum of electronic and zero-point Energies -998.798331 Eh
Sum of electronic and thermal Energies -998.773155 Eh
Sum of electronic and thermal Enthalpies -998.772211 Eh
Sum of electronic and thermal Free Energies -998.856799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.0462 0.0000 3.0462

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7757 -128.8481 -134.1727 0.0001 -7.4421 0.0000

Report data Creative Commons License
This HTML file Creative Commons License