GENERAL INFO

Title: 000088829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -920.602744220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0983 -1.6168 4.7240 4.9940

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2464 -109.2484 -116.6858 -2.6461 8.2346 4.0380

JOB |

Energies

Energy Value Units
SCF Done: -920.602692137 Eh
Zero-point correction 0.332196 Eh
Thermal correction to Energy 0.353701 Eh
Thermal correction to Enthalpy 0.354646 Eh
Thermal correction to Gibbs Free Energy 0.278864 Eh
Sum of electronic and zero-point Energies -920.270496 Eh
Sum of electronic and thermal Energies -920.248991 Eh
Sum of electronic and thermal Enthalpies -920.248047 Eh
Sum of electronic and thermal Free Energies -920.323828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2579 0.0537 2.6083 4.9936

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4334 -106.9035 -98.7201 -0.1485 -5.4272 2.6240

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