GENERAL INFO

Title: 000147125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 O 8
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: -913.954162855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2674 3.3577 -0.6474 3.4300

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4531 -114.7186 -90.0648 1.7179 2.7875 -0.4994

JOB |

Energies

Energy Value Units
SCF Done: -913.954166710 Eh
Zero-point correction 0.230359 Eh
Thermal correction to Energy 0.247356 Eh
Thermal correction to Enthalpy 0.248300 Eh
Thermal correction to Gibbs Free Energy 0.185459 Eh
Sum of electronic and zero-point Energies -913.723808 Eh
Sum of electronic and thermal Energies -913.706811 Eh
Sum of electronic and thermal Enthalpies -913.705866 Eh
Sum of electronic and thermal Free Energies -913.768707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4755 -3.2924 -0.8352 3.4299

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9798 -114.3893 -89.9935 3.8134 -2.6365 -1.1247

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