GENERAL INFO

Title: 000000407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 3 O 3 P 1
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: -568.367009042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4697 0.0887 -0.8373 1.6938

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2564 -29.2740 -27.3712 1.6568 -6.3125 -0.1135

JOB |

Energies

Energy Value Units
SCF Done: -568.367022116 Eh
Zero-point correction 0.039499 Eh
Thermal correction to Energy 0.044927 Eh
Thermal correction to Enthalpy 0.045871 Eh
Thermal correction to Gibbs Free Energy 0.011213 Eh
Sum of electronic and zero-point Energies -568.327523 Eh
Sum of electronic and thermal Energies -568.322095 Eh
Sum of electronic and thermal Enthalpies -568.321151 Eh
Sum of electronic and thermal Free Energies -568.355809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0054 -1.2225 -1.1719 1.6935

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.2264 -41.1557 -24.6159 0.0116 -0.0014 3.1393

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