GENERAL INFO

Title: 000245434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O6
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: -840.968895808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4911 -2.9075 0.0252 3.8288

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5740 -83.3638 -98.7234 -4.6348 0.7763 1.2243

JOB |

Energies

Energy Value Units
SCF Done: -840.968815020 Eh
Zero-point correction 0.253503 Eh
Thermal correction to Energy 0.272011 Eh
Thermal correction to Enthalpy 0.272955 Eh
Thermal correction to Gibbs Free Energy 0.204568 Eh
Sum of electronic and zero-point Energies -840.715312 Eh
Sum of electronic and thermal Energies -840.696804 Eh
Sum of electronic and thermal Enthalpies -840.695860 Eh
Sum of electronic and thermal Free Energies -840.764247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9271 2.4675 -0.0333 3.8286

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0687 -85.0311 -98.5710 -4.4683 -0.7058 -1.7873

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