GENERAL INFO

Title: 000184505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -1443.59790182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0637 0.1542 -1.3079 4.2718

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8185 -96.1777 -116.9310 8.7446 -6.0865 9.3129

JOB |

Energies

Energy Value Units
SCF Done: -1443.59788174 Eh
Zero-point correction 0.176018 Eh
Thermal correction to Energy 0.193876 Eh
Thermal correction to Enthalpy 0.194820 Eh
Thermal correction to Gibbs Free Energy 0.129382 Eh
Sum of electronic and zero-point Energies -1443.421864 Eh
Sum of electronic and thermal Energies -1443.404006 Eh
Sum of electronic and thermal Enthalpies -1443.403061 Eh
Sum of electronic and thermal Free Energies -1443.468500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1238 0.3041 1.0756 4.2726

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5559 -93.8556 -120.7139 -7.3355 7.0528 4.7311

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