GENERAL INFO

Title: /vacuum/complexes closo3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 1 O 3 Os 1
Calculation type: Single point TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -776.221886621 Eh
Zero-point correction 0.011114 Eh
Thermal correction to Energy 0.016587 Eh
Thermal correction to Enthalpy 0.017531 Eh
Thermal correction to Gibbs Free Energy -0.020020 Eh
Sum of electronic and zero-point Energies -776.210772 Eh
Sum of electronic and thermal Energies -776.205300 Eh
Sum of electronic and thermal Enthalpies -776.204356 Eh
Sum of electronic and thermal Free Energies -776.241907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9231 -0.0008 -0.0001 1.9231

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3660 -48.1398 -48.1397 -0.0016 0.0002 -0.0003

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