GENERAL INFO

Title: 000298301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O8
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: -953.210542239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2793 3.7876 1.1193 4.1515

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1486 -97.4756 -105.8772 8.1127 2.1728 -5.6708

JOB |

Energies

Energy Value Units
SCF Done: -953.210564887 Eh
Zero-point correction 0.257289 Eh
Thermal correction to Energy 0.275737 Eh
Thermal correction to Enthalpy 0.276681 Eh
Thermal correction to Gibbs Free Energy 0.209975 Eh
Sum of electronic and zero-point Energies -952.953275 Eh
Sum of electronic and thermal Energies -952.934828 Eh
Sum of electronic and thermal Enthalpies -952.933883 Eh
Sum of electronic and thermal Free Energies -953.000590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1306 3.6899 1.5297 4.1513

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5319 -97.2715 -107.1217 7.5575 3.3623 -4.7884

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