GENERAL INFO

Title: /vacuum/complexes heoso3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: He 1 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: -318.200262958 Eh
Zero-point correction 0.010644 Eh
Thermal correction to Energy 0.016437 Eh
Thermal correction to Enthalpy 0.017381 Eh
Thermal correction to Gibbs Free Energy -0.020361 Eh
Sum of electronic and zero-point Energies -318.189619 Eh
Sum of electronic and thermal Energies -318.183826 Eh
Sum of electronic and thermal Enthalpies -318.182882 Eh
Sum of electronic and thermal Free Energies -318.220624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0111 0.0029 2.8487 2.8487

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.9191 -29.9200 -27.0073 -0.0008 0.0168 0.0042

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