GENERAL INFO

Title: //ht_paper_misc h2_h2o_tpssh//ht_paper_misc/h2_h2o_tpssh H2O tpssh-H2O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195505
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: H2O
Calculation type: Geometry optimization Minimum
Method(s): RTPSSh
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 C2V NOp 4

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -76.4395127217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -2.6567 2.6567

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.9198 -4.1891 -6.4239 0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.4395127217 Eh
Zero-point correction 0.020983 Eh
Thermal correction to Energy 0.023819 Eh
Thermal correction to Enthalpy 0.024763 Eh
Thermal correction to Gibbs Free Energy 0.003316 Eh
Sum of electronic and zero-point Energies -76.418529 Eh
Sum of electronic and thermal Energies -76.415694 Eh
Sum of electronic and thermal Enthalpies -76.414749 Eh
Sum of electronic and thermal Free Energies -76.436197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -2.6567 2.6567

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.9198 -4.1891 -6.4239 0.0000 0.0000 -0.0000

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