GENERAL INFO

Title: 000089245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 O 6
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: -842.119634029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -1.8626 0.0035 1.8626

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1142 -100.5708 -97.1120 0.0179 7.4810 0.0080

JOB |

Energies

Energy Value Units
SCF Done: -842.119623314 Eh
Zero-point correction 0.273690 Eh
Thermal correction to Energy 0.293416 Eh
Thermal correction to Enthalpy 0.294360 Eh
Thermal correction to Gibbs Free Energy 0.222567 Eh
Sum of electronic and zero-point Energies -841.845933 Eh
Sum of electronic and thermal Energies -841.826208 Eh
Sum of electronic and thermal Enthalpies -841.825263 Eh
Sum of electronic and thermal Free Energies -841.897056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0013 -1.8625 1.8625

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4764 -97.7510 -98.9040 -5.7060 -0.0009 -0.0003

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