GENERAL INFO

Title: /metastable1h2o_with_cesium NB10_Cs_C1_EH_freq
Browse item: https://www.iochem-bd.org:443/handle/10/153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Segado, Mireia: Institute of Chemical Research of Catalonia
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: -2874.33514109 Eh
Zero-point correction 0.123406 Eh
Thermal correction to Energy 0.184510 Eh
Thermal correction to Enthalpy 0.185455 Eh
Thermal correction to Gibbs Free Energy 0.017284 Eh
Sum of electronic and zero-point Energies -2874.211735 Eh
Sum of electronic and thermal Energies -2874.150631 Eh
Sum of electronic and thermal Enthalpies -2874.149686 Eh
Sum of electronic and thermal Free Energies -2874.317857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8330 -6.9531 -4.5708 8.3625

Quadrupole moment

XX YY ZZ XY XZ YZ
-430.5519 -506.4670 -356.1396 -64.6998 -24.7927 3.2508

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