GENERAL INFO

Title: 000000786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 O 8 P 2
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: -1480.90468339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9515 -4.0353 -1.1868 6.4969

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4496 -121.2805 -94.0746 7.1692 -5.2145 -12.8539

JOB |

Energies

Energy Value Units
SCF Done: -1480.90471218 Eh
Zero-point correction 0.186449 Eh
Thermal correction to Energy 0.206480 Eh
Thermal correction to Enthalpy 0.207424 Eh
Thermal correction to Gibbs Free Energy 0.134118 Eh
Sum of electronic and zero-point Energies -1480.718263 Eh
Sum of electronic and thermal Energies -1480.698232 Eh
Sum of electronic and thermal Enthalpies -1480.697288 Eh
Sum of electronic and thermal Free Energies -1480.770594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1805 2.9942 2.5303 6.4966

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7251 -105.0800 -107.2992 -8.0194 2.6245 -17.0485

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