GENERAL INFO

Title: 000222850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O6
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: -802.931042327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0367 1.0251 2.2962 2.5149

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2224 -98.0107 -95.9978 -4.2091 -1.5496 -5.7452

JOB |

Energies

Energy Value Units
SCF Done: -802.931039231 Eh
Zero-point correction 0.248756 Eh
Thermal correction to Energy 0.266585 Eh
Thermal correction to Enthalpy 0.267529 Eh
Thermal correction to Gibbs Free Energy 0.201767 Eh
Sum of electronic and zero-point Energies -802.682283 Eh
Sum of electronic and thermal Energies -802.664454 Eh
Sum of electronic and thermal Enthalpies -802.663510 Eh
Sum of electronic and thermal Free Energies -802.729272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8959 0.8594 2.1874 2.5151

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4320 -81.5694 -95.2423 -3.2094 -5.4571 -4.2005

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