GENERAL INFO

Title: 000062247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 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: -1340.07808282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9924 -6.1287 -1.4309 7.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1747 -159.4281 -139.5121 19.6909 -0.8588 16.6117

JOB |

Energies

Energy Value Units
SCF Done: -1340.07813657 Eh
Zero-point correction 0.455217 Eh
Thermal correction to Energy 0.485771 Eh
Thermal correction to Enthalpy 0.486716 Eh
Thermal correction to Gibbs Free Energy 0.388991 Eh
Sum of electronic and zero-point Energies -1339.622920 Eh
Sum of electronic and thermal Energies -1339.592365 Eh
Sum of electronic and thermal Enthalpies -1339.591421 Eh
Sum of electronic and thermal Free Energies -1339.689145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3003 -5.6623 -2.2341 7.4528

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3459 -164.9129 -132.5836 16.7583 3.6425 12.5789

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