GENERAL INFO

Title: 000085264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -763.600572686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 -0.0020 0.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7962 -94.3711 -79.8651 -0.0948 0.0006 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -763.600571324 Eh
Zero-point correction 0.218669 Eh
Thermal correction to Energy 0.235156 Eh
Thermal correction to Enthalpy 0.236100 Eh
Thermal correction to Gibbs Free Energy 0.170459 Eh
Sum of electronic and zero-point Energies -763.381903 Eh
Sum of electronic and thermal Energies -763.365415 Eh
Sum of electronic and thermal Enthalpies -763.364471 Eh
Sum of electronic and thermal Free Energies -763.430112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.0020 0.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7969 -94.3704 -79.8651 -0.2171 0.0006 -0.0004

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