GENERAL INFO

Title: /vacuum/complexes omecrh2o5trip
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 13 Cr 1 O 6
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: -584.130584384 Eh
Zero-point correction 0.166946 Eh
Thermal correction to Energy 0.184374 Eh
Thermal correction to Enthalpy 0.185318 Eh
Thermal correction to Gibbs Free Energy 0.122146 Eh
Sum of electronic and zero-point Energies -583.970856 Eh
Sum of electronic and thermal Energies -583.953428 Eh
Sum of electronic and thermal Enthalpies -583.952483 Eh
Sum of electronic and thermal Free Energies -584.015656 Eh

Spin

S^2

S**2 before annihilation = 2.0075

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1027 -1.5034 1.8412 4.7415

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8348 -39.2520 -37.1529 -1.1675 -0.1380 1.9494

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