GENERAL INFO

Title: 000000983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 5 O 10 P 3
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: -1777.93870304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8309 -1.4749 3.7623 4.1256

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6934 -93.3659 -107.2441 -12.3370 7.2554 -0.3215

JOB |

Energies

Energy Value Units
SCF Done: -1777.93873279 Eh
Zero-point correction 0.088788 Eh
Thermal correction to Energy 0.105929 Eh
Thermal correction to Enthalpy 0.106873 Eh
Thermal correction to Gibbs Free Energy 0.042556 Eh
Sum of electronic and zero-point Energies -1777.849945 Eh
Sum of electronic and thermal Energies -1777.832804 Eh
Sum of electronic and thermal Enthalpies -1777.831860 Eh
Sum of electronic and thermal Free Energies -1777.896177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9224 1.5379 3.7153 4.1254

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0405 -91.7704 -106.2854 -12.0130 -6.9382 0.9361

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