GENERAL INFO

Title: 000119228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 O 8
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: -913.931313272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5559 -2.2255 -0.2309 2.3055

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9527 -98.9487 -96.6061 -6.8265 -7.3996 -2.2029

JOB |

Energies

Energy Value Units
SCF Done: -913.931320275 Eh
Zero-point correction 0.228160 Eh
Thermal correction to Energy 0.246754 Eh
Thermal correction to Enthalpy 0.247699 Eh
Thermal correction to Gibbs Free Energy 0.178559 Eh
Sum of electronic and zero-point Energies -913.703161 Eh
Sum of electronic and thermal Energies -913.684566 Eh
Sum of electronic and thermal Enthalpies -913.683622 Eh
Sum of electronic and thermal Free Energies -913.752761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5785 1.5514 1.6044 2.3056

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7972 -95.6824 -99.7865 0.4682 9.8754 -1.3121

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