GENERAL INFO

Title: 000012684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 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: -1449.60016654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1806 3.9754 -1.9127 4.4153

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3171 -117.6938 -103.8972 -7.4663 3.3743 -0.1379

JOB |

Energies

Energy Value Units
SCF Done: -1449.60004422 Eh
Zero-point correction 0.285885 Eh
Thermal correction to Energy 0.309185 Eh
Thermal correction to Enthalpy 0.310129 Eh
Thermal correction to Gibbs Free Energy 0.229382 Eh
Sum of electronic and zero-point Energies -1449.314159 Eh
Sum of electronic and thermal Energies -1449.290859 Eh
Sum of electronic and thermal Enthalpies -1449.289915 Eh
Sum of electronic and thermal Free Energies -1449.370662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2554 4.1315 -1.5378 4.4158

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1163 -112.6404 -105.7220 -10.2533 1.7024 1.4087

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