GENERAL INFO

Title: 000007987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5658
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: -999.164085064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8312 -2.9857 1.9853 4.0261

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1246 -115.3113 -130.8849 14.1551 0.4688 3.7117

JOB |

Energies

Energy Value Units
SCF Done: -999.164046432 Eh
Zero-point correction 0.388508 Eh
Thermal correction to Energy 0.413192 Eh
Thermal correction to Enthalpy 0.414136 Eh
Thermal correction to Gibbs Free Energy 0.328861 Eh
Sum of electronic and zero-point Energies -998.775538 Eh
Sum of electronic and thermal Energies -998.750854 Eh
Sum of electronic and thermal Enthalpies -998.749910 Eh
Sum of electronic and thermal Free Energies -998.835186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8298 -2.1384 1.9050 4.0261

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3985 -124.4621 -130.7949 8.8802 2.6106 3.6864

Report data Creative Commons License
This HTML file Creative Commons License