GENERAL INFO

Title: /vacuum/complexes imidazolcrh2o5trip
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 14 Cr 1 N 2 O 5
Calculation type: Single point Structure
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 2 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -694.945258213 Eh
Zero-point correction 0.197545 Eh
Thermal correction to Energy 0.216471 Eh
Thermal correction to Enthalpy 0.217415 Eh
Thermal correction to Gibbs Free Energy 0.151360 Eh
Sum of electronic and zero-point Energies -694.747713 Eh
Sum of electronic and thermal Energies -694.728787 Eh
Sum of electronic and thermal Enthalpies -694.727843 Eh
Sum of electronic and thermal Free Energies -694.793898 Eh

Spin

S^2

S**2 before annihilation = 2.0050

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5353 1.1106 0.1469 3.7085

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.6891 -32.4320 -40.6758 3.3961 0.5107 0.7509

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