GENERAL INFO

Title: /vacuum/complexes ch3-crh2o5triplete
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 13 Cr 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: 1 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -508.871215339 Eh
Zero-point correction 0.158508 Eh
Thermal correction to Energy 0.176021 Eh
Thermal correction to Enthalpy 0.176965 Eh
Thermal correction to Gibbs Free Energy 0.115033 Eh
Sum of electronic and zero-point Energies -508.712707 Eh
Sum of electronic and thermal Energies -508.695195 Eh
Sum of electronic and thermal Enthalpies -508.694251 Eh
Sum of electronic and thermal Free Energies -508.756182 Eh

Spin

S^2

S**2 before annihilation = 2.0513

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2468 2.9503 -1.0606 3.1449

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.3263 -41.1092 -31.7764 -1.2448 5.3422 2.5458

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