GENERAL INFO

Title: 000106392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 O 8
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: -1225.63439412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0162 0.0129 -0.0041 0.0211

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2819 -134.0102 -148.8142 6.9723 -15.6307 -1.2306

JOB |

Energies

Energy Value Units
SCF Done: -1225.63442582 Eh
Zero-point correction 0.407982 Eh
Thermal correction to Energy 0.436102 Eh
Thermal correction to Enthalpy 0.437046 Eh
Thermal correction to Gibbs Free Energy 0.341086 Eh
Sum of electronic and zero-point Energies -1225.226444 Eh
Sum of electronic and thermal Energies -1225.198324 Eh
Sum of electronic and thermal Enthalpies -1225.197380 Eh
Sum of electronic and thermal Free Energies -1225.293340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0164 0.0125 -0.0046 0.0211

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9189 -133.7849 -149.4013 7.0163 -15.1205 -1.6395

Report data Creative Commons License
This HTML file Creative Commons License