GENERAL INFO

Title: 000000037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -685.144368779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1094 1.9322 2.8184 4.6201

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4127 -75.4463 -71.1788 4.3335 10.2830 3.9762

JOB |

Energies

Energy Value Units
SCF Done: -685.144385310 Eh
Zero-point correction 0.164430 Eh
Thermal correction to Energy 0.178040 Eh
Thermal correction to Enthalpy 0.178984 Eh
Thermal correction to Gibbs Free Energy 0.122245 Eh
Sum of electronic and zero-point Energies -684.979955 Eh
Sum of electronic and thermal Energies -684.966346 Eh
Sum of electronic and thermal Enthalpies -684.965402 Eh
Sum of electronic and thermal Free Energies -685.022141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1149 1.4134 -3.1059 4.6203

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9802 -76.6905 -70.2276 -2.3563 10.4046 -2.9381

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