GENERAL INFO

Title: 000104074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 O 7
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: -799.541757504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9398 -1.4041 -0.3444 1.7244

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3436 -95.9617 -82.7312 5.7018 6.6504 0.5969

JOB |

Energies

Energy Value Units
SCF Done: -799.541792041 Eh
Zero-point correction 0.198142 Eh
Thermal correction to Energy 0.213116 Eh
Thermal correction to Enthalpy 0.214060 Eh
Thermal correction to Gibbs Free Energy 0.156291 Eh
Sum of electronic and zero-point Energies -799.343650 Eh
Sum of electronic and thermal Energies -799.328676 Eh
Sum of electronic and thermal Enthalpies -799.327732 Eh
Sum of electronic and thermal Free Energies -799.385501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9464 1.4027 0.3313 1.7242

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7332 -95.8962 -82.1939 -5.7172 -6.6808 1.3296

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