GENERAL INFO

Title: 000298263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16O7
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: -840.001626231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0156 -0.1936 -2.1521 2.3876

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4077 -93.2824 -86.9509 -14.3923 -2.9219 2.7660

JOB |

Energies

Energy Value Units
SCF Done: -840.001545083 Eh
Zero-point correction 0.247929 Eh
Thermal correction to Energy 0.265716 Eh
Thermal correction to Enthalpy 0.266660 Eh
Thermal correction to Gibbs Free Energy 0.199669 Eh
Sum of electronic and zero-point Energies -839.753616 Eh
Sum of electronic and thermal Energies -839.735829 Eh
Sum of electronic and thermal Enthalpies -839.734885 Eh
Sum of electronic and thermal Free Energies -839.801876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8176 1.5135 1.6558 2.3876

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1496 -85.2830 -91.2474 12.1442 -6.0427 2.8640

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