GENERAL INFO

Title: 000228094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O8
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: -992.472829687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2817 -0.6234 0.6628 0.9526

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6013 -103.3132 -114.9940 -16.0826 -2.6346 0.5287

JOB |

Energies

Energy Value Units
SCF Done: -992.472819741 Eh
Zero-point correction 0.285481 Eh
Thermal correction to Energy 0.306361 Eh
Thermal correction to Enthalpy 0.307305 Eh
Thermal correction to Gibbs Free Energy 0.233437 Eh
Sum of electronic and zero-point Energies -992.187339 Eh
Sum of electronic and thermal Energies -992.166459 Eh
Sum of electronic and thermal Enthalpies -992.165515 Eh
Sum of electronic and thermal Free Energies -992.239382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2151 -0.4334 0.8209 0.9529

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2223 -106.0394 -114.4056 -13.8394 0.3467 -2.1185

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