GENERAL INFO

Title: 000240279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H30O7P2
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: -1720.96392377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6001 3.5292 -2.2735 4.9381

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3251 -143.5046 -151.4705 -12.6425 -0.1995 6.0637

JOB |

Energies

Energy Value Units
SCF Done: -1720.96390816 Eh
Zero-point correction 0.429236 Eh
Thermal correction to Energy 0.459010 Eh
Thermal correction to Enthalpy 0.459954 Eh
Thermal correction to Gibbs Free Energy 0.364935 Eh
Sum of electronic and zero-point Energies -1720.534672 Eh
Sum of electronic and thermal Energies -1720.504898 Eh
Sum of electronic and thermal Enthalpies -1720.503954 Eh
Sum of electronic and thermal Free Energies -1720.598973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4525 -2.6963 4.1109 4.9371

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2506 -148.7666 -153.9460 7.1670 2.5861 4.5355

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