GENERAL INFO

Title: /vacuum/complexes nme3rhh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 19 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: -666.161267806 Eh
Zero-point correction 0.252091 Eh
Thermal correction to Energy 0.270692 Eh
Thermal correction to Enthalpy 0.271636 Eh
Thermal correction to Gibbs Free Energy 0.208788 Eh
Sum of electronic and zero-point Energies -665.909176 Eh
Sum of electronic and thermal Energies -665.890576 Eh
Sum of electronic and thermal Enthalpies -665.889632 Eh
Sum of electronic and thermal Free Energies -665.952480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1391 0.3495 0.3575 4.1692

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.4727 -32.2369 -28.2017 -0.6229 0.1154 0.8483

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