GENERAL INFO

Title: 000220894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22O8
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1147.11910117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0279 -0.1267 -0.4675 0.4852

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4334 -121.7154 -135.3322 2.4243 -0.5400 -2.5352

JOB |

Energies

Energy Value Units
SCF Done: -1147.11909269 Eh
Zero-point correction 0.350266 Eh
Thermal correction to Energy 0.376473 Eh
Thermal correction to Enthalpy 0.377417 Eh
Thermal correction to Gibbs Free Energy 0.287545 Eh
Sum of electronic and zero-point Energies -1146.768827 Eh
Sum of electronic and thermal Energies -1146.742620 Eh
Sum of electronic and thermal Enthalpies -1146.741676 Eh
Sum of electronic and thermal Free Energies -1146.831548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0285 0.0418 -0.4821 0.4847

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3390 -121.3482 -135.8760 1.5725 0.0597 0.0170

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