GENERAL INFO

Title: nbnh24-H2eta1_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: H10N4Nb
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: 1 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: -281.971095967 Eh
Zero-point correction 0.109979 Eh
Thermal correction to Energy 0.118735 Eh
Thermal correction to Enthalpy 0.119680 Eh
Thermal correction to Gibbs Free Energy 0.077392 Eh
Sum of electronic and zero-point Energies -281.861117 Eh
Sum of electronic and thermal Energies -281.852361 Eh
Sum of electronic and thermal Enthalpies -281.851416 Eh
Sum of electronic and thermal Free Energies -281.893704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 0.0991 -0.2170 0.2386

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6915 -34.2167 -38.2785 0.0068 -0.0008 -0.0896

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