GENERAL INFO

Title: 000108197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 1 O 9 P 4
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: -5 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2040.77424581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5990 -5.9288 -5.0738 9.6043

Quadrupole moment

XX YY ZZ XY XZ YZ
-412.2805 -183.6850 -162.5002 -24.8106 0.7194 -1.2533

JOB |

Energies

Energy Value Units
SCF Done: -2040.77421589 Eh
Zero-point correction 0.036120 Eh
Thermal correction to Energy 0.053347 Eh
Thermal correction to Enthalpy 0.054291 Eh
Thermal correction to Gibbs Free Energy -0.012414 Eh
Sum of electronic and zero-point Energies -2040.738096 Eh
Sum of electronic and thermal Energies -2040.720869 Eh
Sum of electronic and thermal Enthalpies -2040.719925 Eh
Sum of electronic and thermal Free Energies -2040.786630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3855 -2.6590 -0.4438 2.7232

Quadrupole moment

XX YY ZZ XY XZ YZ
-413.2870 -180.2228 -161.4247 -4.4178 0.5919 0.1605

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