GENERAL INFO

Title: 000000817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1363
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: -913.944055588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5545 1.4545 2.2573 2.7420

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5131 -96.2244 -103.1602 -11.0976 -1.1177 -3.1183

JOB |

Energies

Energy Value Units
SCF Done: -913.944069597 Eh
Zero-point correction 0.229214 Eh
Thermal correction to Energy 0.247066 Eh
Thermal correction to Enthalpy 0.248010 Eh
Thermal correction to Gibbs Free Energy 0.181952 Eh
Sum of electronic and zero-point Energies -913.714856 Eh
Sum of electronic and thermal Energies -913.697004 Eh
Sum of electronic and thermal Enthalpies -913.696060 Eh
Sum of electronic and thermal Free Energies -913.762118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5383 -2.0553 1.7329 2.7417

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7183 -99.5350 -100.9705 -11.0221 -1.3396 4.3759

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