GENERAL INFO

Title: /vacuum/complexes nchcrh2o5triplete
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 11 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: -562.115624103 Eh
Zero-point correction 0.143285 Eh
Thermal correction to Energy 0.160514 Eh
Thermal correction to Enthalpy 0.161458 Eh
Thermal correction to Gibbs Free Energy 0.099983 Eh
Sum of electronic and zero-point Energies -561.972339 Eh
Sum of electronic and thermal Energies -561.955110 Eh
Sum of electronic and thermal Enthalpies -561.954166 Eh
Sum of electronic and thermal Free Energies -562.015641 Eh

Spin

S^2

S**2 before annihilation = 2.0102

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9741 0.0080 0.0027 0.9741

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.1503 -20.0259 -23.2927 0.0266 0.0071 0.6388

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