GENERAL INFO

Title: 000254265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26O7
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: -1074.30170297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5886 0.3065 0.4890 0.8243

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9760 -125.9323 -115.2243 -10.5343 2.7838 4.3406

JOB |

Energies

Energy Value Units
SCF Done: -1074.30172721 Eh
Zero-point correction 0.392541 Eh
Thermal correction to Energy 0.418335 Eh
Thermal correction to Enthalpy 0.419279 Eh
Thermal correction to Gibbs Free Energy 0.331725 Eh
Sum of electronic and zero-point Energies -1073.909186 Eh
Sum of electronic and thermal Energies -1073.883392 Eh
Sum of electronic and thermal Enthalpies -1073.882448 Eh
Sum of electronic and thermal Free Energies -1073.970002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2797 0.7667 0.1121 0.8238

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9003 -117.9043 -129.6578 -1.2079 -1.8603 -8.2412

Report data Creative Commons License
This HTML file Creative Commons License