GENERAL INFO

Title: 000076325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -762.509147821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1221 -0.9447 -0.9746 1.3629

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6196 -70.0214 -91.4599 -3.1032 16.3816 -5.0910

JOB |

Energies

Energy Value Units
SCF Done: -762.509143372 Eh
Zero-point correction 0.196114 Eh
Thermal correction to Energy 0.212996 Eh
Thermal correction to Enthalpy 0.213940 Eh
Thermal correction to Gibbs Free Energy 0.146915 Eh
Sum of electronic and zero-point Energies -762.313030 Eh
Sum of electronic and thermal Energies -762.296148 Eh
Sum of electronic and thermal Enthalpies -762.295204 Eh
Sum of electronic and thermal Free Energies -762.362229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4844 0.9040 -0.8973 1.3627

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2971 -72.8971 -90.0500 -3.3111 -18.1140 0.4412

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