GENERAL INFO

Title: 000174128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 6
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: -802.868467168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1930 -0.9116 -1.9929 2.2000

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7731 -92.0787 -92.2224 -5.5998 -0.2607 -0.2209

JOB |

Energies

Energy Value Units
SCF Done: -802.868448435 Eh
Zero-point correction 0.245890 Eh
Thermal correction to Energy 0.264172 Eh
Thermal correction to Enthalpy 0.265116 Eh
Thermal correction to Gibbs Free Energy 0.197335 Eh
Sum of electronic and zero-point Energies -802.622558 Eh
Sum of electronic and thermal Energies -802.604277 Eh
Sum of electronic and thermal Enthalpies -802.603332 Eh
Sum of electronic and thermal Free Energies -802.671113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1233 0.7971 2.0469 2.2001

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5089 -92.2598 -91.8814 4.6063 -0.2674 -0.1871

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