GENERAL INFO

Title: 000018950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13183
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: -686.334541196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0224 -2.0096 -1.5455 2.5353

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2398 -76.4096 -64.3044 3.1625 -3.1221 6.3154

JOB |

Energies

Energy Value Units
SCF Done: -686.334524394 Eh
Zero-point correction 0.189516 Eh
Thermal correction to Energy 0.202268 Eh
Thermal correction to Enthalpy 0.203213 Eh
Thermal correction to Gibbs Free Energy 0.151041 Eh
Sum of electronic and zero-point Energies -686.145008 Eh
Sum of electronic and thermal Energies -686.132256 Eh
Sum of electronic and thermal Enthalpies -686.131312 Eh
Sum of electronic and thermal Free Energies -686.183484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0029 2.0694 -1.4645 2.5352

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3399 -75.8352 -64.7814 2.8562 3.2182 -6.7277

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