GENERAL INFO

Title: 000171554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107937
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: -687.535628416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6118 -0.5962 0.9185 1.2543

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2366 -70.8659 -77.8151 10.4877 -2.0265 -0.2246

JOB |

Energies

Energy Value Units
SCF Done: -687.535619755 Eh
Zero-point correction 0.211002 Eh
Thermal correction to Energy 0.225360 Eh
Thermal correction to Enthalpy 0.226304 Eh
Thermal correction to Gibbs Free Energy 0.169402 Eh
Sum of electronic and zero-point Energies -687.324618 Eh
Sum of electronic and thermal Energies -687.310260 Eh
Sum of electronic and thermal Enthalpies -687.309316 Eh
Sum of electronic and thermal Free Energies -687.366218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6173 0.2984 1.0499 1.2539

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9107 -74.7276 -73.5119 5.4636 -9.1757 -3.9090

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