GENERAL INFO

Title: 000270889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O7
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: -995.775157202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0556 -0.5401 1.5703 1.9677

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5893 -117.7585 -118.4373 3.7469 -5.0758 -1.8760

JOB |

Energies

Energy Value Units
SCF Done: -995.775070462 Eh
Zero-point correction 0.335120 Eh
Thermal correction to Energy 0.356966 Eh
Thermal correction to Enthalpy 0.357910 Eh
Thermal correction to Gibbs Free Energy 0.279574 Eh
Sum of electronic and zero-point Energies -995.439951 Eh
Sum of electronic and thermal Energies -995.418105 Eh
Sum of electronic and thermal Enthalpies -995.417160 Eh
Sum of electronic and thermal Free Energies -995.495496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0402 0.5949 1.5610 1.9679

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2713 -117.9636 -117.6729 -4.4714 7.5805 0.7964

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