GENERAL INFO

Title: 000114511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90113
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: -763.625848391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6084 -1.3764 -0.6949 3.0301

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3210 -79.2342 -87.7026 -0.9138 0.8772 -0.2926

JOB |

Energies

Energy Value Units
SCF Done: -763.625794141 Eh
Zero-point correction 0.221434 Eh
Thermal correction to Energy 0.236702 Eh
Thermal correction to Enthalpy 0.237646 Eh
Thermal correction to Gibbs Free Energy 0.178118 Eh
Sum of electronic and zero-point Energies -763.404360 Eh
Sum of electronic and thermal Energies -763.389093 Eh
Sum of electronic and thermal Enthalpies -763.388148 Eh
Sum of electronic and thermal Free Energies -763.447676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6674 -1.3857 -0.3808 3.0299

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8238 -79.4356 -87.3828 -1.2235 0.5960 -1.4647

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