GENERAL INFO

Title: 000093045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 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: -1336.55523840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0489 0.4665 -2.3887 3.9012

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4010 -161.8134 -139.4891 -19.7060 16.9698 6.8833

JOB |

Energies

Energy Value Units
SCF Done: -1336.55523431 Eh
Zero-point correction 0.390376 Eh
Thermal correction to Energy 0.416322 Eh
Thermal correction to Enthalpy 0.417266 Eh
Thermal correction to Gibbs Free Energy 0.335245 Eh
Sum of electronic and zero-point Energies -1336.164858 Eh
Sum of electronic and thermal Energies -1336.138912 Eh
Sum of electronic and thermal Enthalpies -1336.137968 Eh
Sum of electronic and thermal Free Energies -1336.219989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0111 2.0722 1.3633 3.9012

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7136 -156.6634 -145.1473 25.5262 -3.1133 12.3761

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