GENERAL INFO

Title: /vacuum/complexes nchyh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 11 N 1 O 5 Y 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: -513.085237454 Eh
Zero-point correction 0.142263 Eh
Thermal correction to Energy 0.159799 Eh
Thermal correction to Enthalpy 0.160744 Eh
Thermal correction to Gibbs Free Energy 0.096760 Eh
Sum of electronic and zero-point Energies -512.942975 Eh
Sum of electronic and thermal Energies -512.925438 Eh
Sum of electronic and thermal Enthalpies -512.924494 Eh
Sum of electronic and thermal Free Energies -512.988477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5781 0.0017 -0.0009 0.5781

Quadrupole moment

XX YY ZZ XY XZ YZ
10.1877 -10.3165 -14.2362 0.0020 -0.0003 -0.3589

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