GENERAL INFO

Title: 000298231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O11
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: -1409.40243161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6236 0.1002 5.0008 5.0406

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8414 -142.4438 -147.9103 -10.2930 6.4499 17.3472

JOB |

Energies

Energy Value Units
SCF Done: -1409.40245779 Eh
Zero-point correction 0.344903 Eh
Thermal correction to Energy 0.373613 Eh
Thermal correction to Enthalpy 0.374558 Eh
Thermal correction to Gibbs Free Energy 0.280930 Eh
Sum of electronic and zero-point Energies -1409.057555 Eh
Sum of electronic and thermal Energies -1409.028844 Eh
Sum of electronic and thermal Enthalpies -1409.027900 Eh
Sum of electronic and thermal Free Energies -1409.121528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8749 0.7406 4.9082 5.0403

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6778 -142.0640 -153.8418 -10.7374 4.0056 17.1942

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