GENERAL INFO

Title: 000090173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -686.332350100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9138 0.4515 0.9201 3.0888

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7543 -76.2219 -69.0260 -0.5694 -7.7173 1.0670

JOB |

Energies

Energy Value Units
SCF Done: -686.332336130 Eh
Zero-point correction 0.187899 Eh
Thermal correction to Energy 0.201450 Eh
Thermal correction to Enthalpy 0.202395 Eh
Thermal correction to Gibbs Free Energy 0.147370 Eh
Sum of electronic and zero-point Energies -686.144437 Eh
Sum of electronic and thermal Energies -686.130886 Eh
Sum of electronic and thermal Enthalpies -686.129941 Eh
Sum of electronic and thermal Free Energies -686.184966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9375 0.7390 -0.6036 3.0886

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5749 -74.4539 -71.0983 3.6009 -7.2122 -3.1996

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