GENERAL INFO

Title: 000000466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 O 9 P 1
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: -1253.53900770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1391 4.3082 -1.4600 5.0268

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6400 -108.6591 -104.7184 -3.4249 8.9758 6.0626

JOB |

Energies

Energy Value Units
SCF Done: -1253.53890572 Eh
Zero-point correction 0.211124 Eh
Thermal correction to Energy 0.229709 Eh
Thermal correction to Enthalpy 0.230654 Eh
Thermal correction to Gibbs Free Energy 0.165034 Eh
Sum of electronic and zero-point Energies -1253.327782 Eh
Sum of electronic and thermal Energies -1253.309196 Eh
Sum of electronic and thermal Enthalpies -1253.308252 Eh
Sum of electronic and thermal Free Energies -1253.373871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2078 -3.4368 1.7791 5.0266

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2832 -104.4058 -104.4632 5.4323 -11.4613 3.2760

Report data Creative Commons License
This HTML file Creative Commons License