GENERAL INFO

Title: /metastable1h2o_with_cesium NB10_CS_C2_BCLOSE_freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Segado, Mireia
Formula: H 2 Cs 6 Nb 10 O 29
Calculation type: Single point Structure
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

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

JOB |

Energies

Energy Value Units
SCF Done: -2874.33497294 Eh
Zero-point correction 0.125321 Eh
Thermal correction to Energy 0.185953 Eh
Thermal correction to Enthalpy 0.186897 Eh
Thermal correction to Gibbs Free Energy 0.021299 Eh
Sum of electronic and zero-point Energies -2874.209652 Eh
Sum of electronic and thermal Energies -2874.149020 Eh
Sum of electronic and thermal Enthalpies -2874.148076 Eh
Sum of electronic and thermal Free Energies -2874.313674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1022 -3.5008 12.8118 13.6390

Quadrupole moment

XX YY ZZ XY XZ YZ
-338.4031 -513.2244 -378.6230 116.4301 114.7156 3.3554

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