GENERAL INFO

Title: 000146759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 O 11
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: -1414.08800316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0980 -1.7576 -1.6461 8.4485

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6647 -172.1606 -149.5015 -3.4900 11.5499 -12.0282

JOB |

Energies

Energy Value Units
SCF Done: -1414.08803433 Eh
Zero-point correction 0.439600 Eh
Thermal correction to Energy 0.468557 Eh
Thermal correction to Enthalpy 0.469501 Eh
Thermal correction to Gibbs Free Energy 0.378668 Eh
Sum of electronic and zero-point Energies -1413.648434 Eh
Sum of electronic and thermal Energies -1413.619478 Eh
Sum of electronic and thermal Enthalpies -1413.618533 Eh
Sum of electronic and thermal Free Energies -1413.709367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9951 -1.9087 -1.9497 8.4479

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9077 -171.5534 -150.4491 -4.7569 11.5841 -12.1237

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