GENERAL INFO

Title: 000099468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -725.568051095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3211 0.4558 1.2258 4.5146

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1714 -76.5135 -76.4960 0.1840 4.2761 3.8927

JOB |

Energies

Energy Value Units
SCF Done: -725.568037952 Eh
Zero-point correction 0.217750 Eh
Thermal correction to Energy 0.231888 Eh
Thermal correction to Enthalpy 0.232832 Eh
Thermal correction to Gibbs Free Energy 0.177380 Eh
Sum of electronic and zero-point Energies -725.350288 Eh
Sum of electronic and thermal Energies -725.336150 Eh
Sum of electronic and thermal Enthalpies -725.335206 Eh
Sum of electronic and thermal Free Energies -725.390658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3430 0.3811 -1.1726 4.5147

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3396 -76.3536 -76.6640 -0.1339 4.2723 -3.9535

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