GENERAL INFO

Title: 000079861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51015
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: -842.045967354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.0186 -0.9443 0.9445

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1541 -95.7503 -101.1458 -0.0729 0.0751 0.1132

JOB |

Energies

Energy Value Units
SCF Done: -842.045976744 Eh
Zero-point correction 0.274220 Eh
Thermal correction to Energy 0.293479 Eh
Thermal correction to Enthalpy 0.294423 Eh
Thermal correction to Gibbs Free Energy 0.221880 Eh
Sum of electronic and zero-point Energies -841.771757 Eh
Sum of electronic and thermal Energies -841.752497 Eh
Sum of electronic and thermal Enthalpies -841.751553 Eh
Sum of electronic and thermal Free Energies -841.824097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.0039 0.9445 0.9445

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1413 -95.7613 -100.9356 0.9451 0.0072 -0.0154

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