GENERAL INFO

Title: 000166717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 2 O 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: -226.472520246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.1740 0.0000 1.1740

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.0459 -17.5979 -13.7086 0.0001 5.4732 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -226.472518717 Eh
Zero-point correction 0.027764 Eh
Thermal correction to Energy 0.031658 Eh
Thermal correction to Enthalpy 0.032603 Eh
Thermal correction to Gibbs Free Energy 0.002776 Eh
Sum of electronic and zero-point Energies -226.444754 Eh
Sum of electronic and thermal Energies -226.440860 Eh
Sum of electronic and thermal Enthalpies -226.439916 Eh
Sum of electronic and thermal Free Energies -226.469743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.1740 0.0000 1.1740

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.8259 -17.5158 -14.9286 0.0000 -5.7043 0.0000

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