GENERAL INFO

Title: 000014031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9608
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: -1292.56622079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7167 3.4695 1.5308 3.8593

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2785 -83.7793 -80.1921 10.2953 -4.9504 1.0539

JOB |

Energies

Energy Value Units
SCF Done: -1292.56619092 Eh
Zero-point correction 0.173491 Eh
Thermal correction to Energy 0.190873 Eh
Thermal correction to Enthalpy 0.191817 Eh
Thermal correction to Gibbs Free Energy 0.126247 Eh
Sum of electronic and zero-point Energies -1292.392700 Eh
Sum of electronic and thermal Energies -1292.375318 Eh
Sum of electronic and thermal Enthalpies -1292.374374 Eh
Sum of electronic and thermal Free Energies -1292.439944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4460 3.4958 -1.5739 3.8596

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1512 -81.7164 -79.9573 -10.4079 -4.6269 0.7166

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