GENERAL INFO

Title: 000118005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -765.990793617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1071 -0.1041 4.8536 6.3590

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3240 -79.2461 -85.8242 2.0599 0.6377 0.3509

JOB |

Energies

Energy Value Units
SCF Done: -765.990796134 Eh
Zero-point correction 0.264785 Eh
Thermal correction to Energy 0.282232 Eh
Thermal correction to Enthalpy 0.283176 Eh
Thermal correction to Gibbs Free Energy 0.215905 Eh
Sum of electronic and zero-point Energies -765.726011 Eh
Sum of electronic and thermal Energies -765.708564 Eh
Sum of electronic and thermal Enthalpies -765.707620 Eh
Sum of electronic and thermal Free Energies -765.774891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0760 -1.4500 -4.6605 6.3590

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3755 -79.7086 -85.4162 -2.4094 -0.1357 -1.6765

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