GENERAL INFO

Title: 000108198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 6 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2044.52963998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9803 -3.8692 2.4503 4.9896

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7719 -102.4232 -114.2401 0.7434 11.2299 -4.4274

JOB |

Energies

Energy Value Units
SCF Done: -2044.52958752 Eh
Zero-point correction 0.093608 Eh
Thermal correction to Energy 0.111755 Eh
Thermal correction to Enthalpy 0.112699 Eh
Thermal correction to Gibbs Free Energy 0.046059 Eh
Sum of electronic and zero-point Energies -2044.435979 Eh
Sum of electronic and thermal Energies -2044.417832 Eh
Sum of electronic and thermal Enthalpies -2044.416888 Eh
Sum of electronic and thermal Free Energies -2044.483529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0838 -2.4797 -3.7948 4.9891

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5124 -108.7869 -109.1488 -4.2941 9.5031 8.1748

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