GENERAL INFO

Title: 000081965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 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: -1186.36185942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3566 1.7278 1.0572 3.9204

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2975 -127.5513 -141.6183 13.7172 10.5064 -10.0957

JOB |

Energies

Energy Value Units
SCF Done: -1186.36188091 Eh
Zero-point correction 0.377682 Eh
Thermal correction to Energy 0.405537 Eh
Thermal correction to Enthalpy 0.406481 Eh
Thermal correction to Gibbs Free Energy 0.315708 Eh
Sum of electronic and zero-point Energies -1185.984199 Eh
Sum of electronic and thermal Energies -1185.956344 Eh
Sum of electronic and thermal Enthalpies -1185.955400 Eh
Sum of electronic and thermal Free Energies -1186.046173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2347 2.0130 -0.9265 3.9209

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8290 -130.5470 -139.9081 -13.3153 8.5926 10.4055

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