GENERAL INFO

Title: 000201151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119702
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: -1292.56091977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8751 -2.5911 4.7833 5.5099

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2703 -88.4045 -83.8069 -10.2908 -1.5126 -5.5481

JOB |

Energies

Energy Value Units
SCF Done: -1292.56091425 Eh
Zero-point correction 0.174254 Eh
Thermal correction to Energy 0.191804 Eh
Thermal correction to Enthalpy 0.192748 Eh
Thermal correction to Gibbs Free Energy 0.127820 Eh
Sum of electronic and zero-point Energies -1292.386661 Eh
Sum of electronic and thermal Energies -1292.369110 Eh
Sum of electronic and thermal Enthalpies -1292.368166 Eh
Sum of electronic and thermal Free Energies -1292.433095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3537 -2.7683 4.7507 5.5098

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6074 -85.2103 -85.9056 -11.0818 -2.7030 -4.6415

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