GENERAL INFO

Title: 000084792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 12 O 6 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: -1292.52050339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0064 0.0007 -0.0053 0.0084

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6114 -69.4487 -102.4182 -2.2398 -12.8872 1.8079

JOB |

Energies

Energy Value Units
SCF Done: -1292.52041150 Eh
Zero-point correction 0.172976 Eh
Thermal correction to Energy 0.190876 Eh
Thermal correction to Enthalpy 0.191820 Eh
Thermal correction to Gibbs Free Energy 0.125376 Eh
Sum of electronic and zero-point Energies -1292.347435 Eh
Sum of electronic and thermal Energies -1292.329536 Eh
Sum of electronic and thermal Enthalpies -1292.328592 Eh
Sum of electronic and thermal Free Energies -1292.395036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0062 -0.0002 -0.0056 0.0084

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9790 -70.0662 -103.4367 -3.1979 12.1415 -1.0431

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