GENERAL INFO

Title: /vacuum/complexes nme3crh2o5trip
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 19 Cr 1 N 1 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: -643.176679517 Eh
Zero-point correction 0.249210 Eh
Thermal correction to Energy 0.269815 Eh
Thermal correction to Enthalpy 0.270759 Eh
Thermal correction to Gibbs Free Energy 0.202800 Eh
Sum of electronic and zero-point Energies -642.932986 Eh
Sum of electronic and thermal Energies -642.912381 Eh
Sum of electronic and thermal Enthalpies -642.911436 Eh
Sum of electronic and thermal Free Energies -642.979396 Eh

Spin

S^2

S**2 before annihilation = 2.0047

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5219 0.6106 -0.3156 4.5738

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.7604 -33.8755 -35.0527 -0.2112 0.1047 0.4521

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