GENERAL INFO

Title: 000240270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H28O8P2
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: -1756.85611908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0007 0.0001 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0497 -124.6151 -163.7704 2.2164 33.3411 -0.4744

JOB |

Energies

Energy Value Units
SCF Done: -1756.85602584 Eh
Zero-point correction 0.405971 Eh
Thermal correction to Energy 0.436059 Eh
Thermal correction to Enthalpy 0.437003 Eh
Thermal correction to Gibbs Free Energy 0.337229 Eh
Sum of electronic and zero-point Energies -1756.450055 Eh
Sum of electronic and thermal Energies -1756.419967 Eh
Sum of electronic and thermal Enthalpies -1756.419023 Eh
Sum of electronic and thermal Free Energies -1756.518797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0007 -0.0001 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1565 -125.3910 -166.8782 -5.3664 31.5814 5.2994

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