GENERAL INFO

Title: 000219886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14O6
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: -725.579818797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2678 3.6957 0.7721 3.9826

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3334 -77.0360 -80.9574 -4.4072 -5.5926 2.6290

JOB |

Energies

Energy Value Units
SCF Done: -725.579817351 Eh
Zero-point correction 0.217731 Eh
Thermal correction to Energy 0.231769 Eh
Thermal correction to Enthalpy 0.232713 Eh
Thermal correction to Gibbs Free Energy 0.178379 Eh
Sum of electronic and zero-point Energies -725.362086 Eh
Sum of electronic and thermal Energies -725.348048 Eh
Sum of electronic and thermal Enthalpies -725.347104 Eh
Sum of electronic and thermal Free Energies -725.401438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3399 -3.6333 -0.9301 3.9826

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3810 -77.8434 -80.4535 4.2455 5.8746 2.5600

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