GENERAL INFO

Title: 000220189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12O6
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: -724.382191253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2603 3.2340 -0.0175 3.4709

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1751 -77.8283 -72.0107 -3.8475 2.4188 -1.7806

JOB |

Energies

Energy Value Units
SCF Done: -724.382230899 Eh
Zero-point correction 0.196353 Eh
Thermal correction to Energy 0.209034 Eh
Thermal correction to Enthalpy 0.209978 Eh
Thermal correction to Gibbs Free Energy 0.158565 Eh
Sum of electronic and zero-point Energies -724.185878 Eh
Sum of electronic and thermal Energies -724.173197 Eh
Sum of electronic and thermal Enthalpies -724.172253 Eh
Sum of electronic and thermal Free Energies -724.223666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8184 -2.9005 -0.5720 3.4708

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5204 -77.6160 -70.7952 -1.5914 -0.0340 0.9028

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