GENERAL INFO

Title: 000167720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103310
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: -763.639808788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7174 0.9929 -1.9020 2.7483

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4461 -92.6104 -79.4025 -7.0439 1.4699 -1.9844

JOB |

Energies

Energy Value Units
SCF Done: -763.639818177 Eh
Zero-point correction 0.224443 Eh
Thermal correction to Energy 0.238293 Eh
Thermal correction to Enthalpy 0.239237 Eh
Thermal correction to Gibbs Free Energy 0.185092 Eh
Sum of electronic and zero-point Energies -763.415375 Eh
Sum of electronic and thermal Energies -763.401525 Eh
Sum of electronic and thermal Enthalpies -763.400581 Eh
Sum of electronic and thermal Free Energies -763.454726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7010 -1.0505 1.8858 2.7483

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2385 -92.5884 -79.5151 6.8886 -1.3338 -2.2928

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