GENERAL INFO

Title: 000263433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20O10P2
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: -2206.84068686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2658 7.2205 2.9194 8.8801

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6820 -203.7426 -192.8746 15.3023 -6.0851 -13.4402

JOB |

Energies

Energy Value Units
SCF Done: -2206.84059912 Eh
Zero-point correction 0.372390 Eh
Thermal correction to Energy 0.404500 Eh
Thermal correction to Enthalpy 0.405444 Eh
Thermal correction to Gibbs Free Energy 0.306288 Eh
Sum of electronic and zero-point Energies -2206.468209 Eh
Sum of electronic and thermal Energies -2206.436099 Eh
Sum of electronic and thermal Enthalpies -2206.435155 Eh
Sum of electronic and thermal Free Energies -2206.534311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5031 6.3315 4.3017 8.8809

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2299 -195.2119 -198.4622 16.0716 -1.8874 -12.3963

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