GENERAL INFO

Title: /vacuum/metal_frag oso3b3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: O 3 Os 1
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -315.280225272 Eh
Zero-point correction 0.009329 Eh
Thermal correction to Energy 0.013291 Eh
Thermal correction to Enthalpy 0.014235 Eh
Thermal correction to Gibbs Free Energy -0.019360 Eh
Sum of electronic and zero-point Energies -315.270897 Eh
Sum of electronic and thermal Energies -315.266934 Eh
Sum of electronic and thermal Enthalpies -315.265990 Eh
Sum of electronic and thermal Free Energies -315.299585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 0.0002 -2.5496 2.5496

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.4993 -28.5019 -27.8540 -0.0002 0.0017 0.0000

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