GENERAL INFO

Title: 000166931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 1 O 1 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -416.843746474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5514 -0.5770 -0.1858 2.6224

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.4678 -19.3320 -17.2943 -0.5780 -0.1860 -0.7317

JOB |

Energies

Energy Value Units
SCF Done: -416.843752649 Eh
Zero-point correction 0.008601 Eh
Thermal correction to Energy 0.011527 Eh
Thermal correction to Enthalpy 0.012472 Eh
Thermal correction to Gibbs Free Energy -0.014515 Eh
Sum of electronic and zero-point Energies -416.835151 Eh
Sum of electronic and thermal Energies -416.832225 Eh
Sum of electronic and thermal Enthalpies -416.831281 Eh
Sum of electronic and thermal Free Energies -416.858268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4884 -2.5766 0.0000 2.6225

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.6465 -21.6144 -17.0588 0.4753 0.0000 0.0000

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