GENERAL INFO

Title: /vacuum/complexes nh3rhh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 13 N 1 O 5 Rh 1
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -548.193975968 Eh
Zero-point correction 0.167558 Eh
Thermal correction to Energy 0.182227 Eh
Thermal correction to Enthalpy 0.183171 Eh
Thermal correction to Gibbs Free Energy 0.128870 Eh
Sum of electronic and zero-point Energies -548.026418 Eh
Sum of electronic and thermal Energies -548.011749 Eh
Sum of electronic and thermal Enthalpies -548.010805 Eh
Sum of electronic and thermal Free Energies -548.065106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1885 -0.3390 0.5873 1.3684

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.9932 -11.5216 -10.7169 -1.3298 0.9167 0.8188

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