GENERAL INFO

Title: 000177143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 O 10
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: -1335.36227928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3791 -2.7557 -1.4436 4.5931

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5026 -154.8416 -146.8564 -1.5187 10.3034 5.6093

JOB |

Energies

Energy Value Units
SCF Done: -1335.36223413 Eh
Zero-point correction 0.369155 Eh
Thermal correction to Energy 0.393398 Eh
Thermal correction to Enthalpy 0.394342 Eh
Thermal correction to Gibbs Free Energy 0.316702 Eh
Sum of electronic and zero-point Energies -1334.993079 Eh
Sum of electronic and thermal Energies -1334.968837 Eh
Sum of electronic and thermal Enthalpies -1334.967892 Eh
Sum of electronic and thermal Free Energies -1335.045532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2050 3.0354 -1.2683 4.5928

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7749 -154.5317 -147.4911 0.9745 -10.1596 -6.7285

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