GENERAL INFO

Title: /vacuum/complexes ohoso3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 1 O 4 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: -391.842831959 Eh
Zero-point correction 0.022530 Eh
Thermal correction to Energy 0.028284 Eh
Thermal correction to Enthalpy 0.029228 Eh
Thermal correction to Gibbs Free Energy -0.008108 Eh
Sum of electronic and zero-point Energies -391.820302 Eh
Sum of electronic and thermal Energies -391.814548 Eh
Sum of electronic and thermal Enthalpies -391.813604 Eh
Sum of electronic and thermal Free Energies -391.850940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9400 -1.4462 0.0000 3.2764

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.3204 -40.8937 -42.3944 -4.3202 0.0002 -0.0001

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