GENERAL INFO

Title: 000090540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: -687.537286285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7911 1.7489 0.2718 5.1075

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0217 -74.0143 -75.3216 -1.8508 3.2816 -2.9300

JOB |

Energies

Energy Value Units
SCF Done: -687.537292026 Eh
Zero-point correction 0.211474 Eh
Thermal correction to Energy 0.225602 Eh
Thermal correction to Enthalpy 0.226546 Eh
Thermal correction to Gibbs Free Energy 0.170197 Eh
Sum of electronic and zero-point Energies -687.325819 Eh
Sum of electronic and thermal Energies -687.311690 Eh
Sum of electronic and thermal Enthalpies -687.310746 Eh
Sum of electronic and thermal Free Energies -687.367095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6590 -0.1242 2.0893 5.1075

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7674 -74.9347 -74.0094 -3.1729 -1.2862 3.2671

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