GENERAL INFO

Title: conh35-H2eta1_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: H17CoN5
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 3 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: -429.467591329 Eh
Zero-point correction 0.212348 Eh
Thermal correction to Energy 0.223744 Eh
Thermal correction to Enthalpy 0.224688 Eh
Thermal correction to Gibbs Free Energy 0.176069 Eh
Sum of electronic and zero-point Energies -429.255244 Eh
Sum of electronic and thermal Energies -429.243848 Eh
Sum of electronic and thermal Enthalpies -429.242904 Eh
Sum of electronic and thermal Free Energies -429.291523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0711 -0.1210 1.0121 1.0218

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.4761 -6.5976 -15.2967 0.0561 -0.1298 0.1027

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