GENERAL INFO

Title: 000100919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -842.174017308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0825 -4.2971 -1.2342 4.6000

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6940 -99.4980 -99.0498 1.4501 14.0339 1.1241

JOB |

Energies

Energy Value Units
SCF Done: -842.174038432 Eh
Zero-point correction 0.277769 Eh
Thermal correction to Energy 0.296647 Eh
Thermal correction to Enthalpy 0.297591 Eh
Thermal correction to Gibbs Free Energy 0.223876 Eh
Sum of electronic and zero-point Energies -841.896269 Eh
Sum of electronic and thermal Energies -841.877391 Eh
Sum of electronic and thermal Enthalpies -841.876447 Eh
Sum of electronic and thermal Free Energies -841.950163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9636 -2.8563 3.0244 4.6001

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9798 -97.2009 -95.9597 13.6753 4.3958 2.8820

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