GENERAL INFO

Title: /vacuum/complexes ofenooso3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 4 O 4 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: -545.538465137 Eh
Zero-point correction 0.078027 Eh
Thermal correction to Energy 0.087674 Eh
Thermal correction to Enthalpy 0.088618 Eh
Thermal correction to Gibbs Free Energy 0.039614 Eh
Sum of electronic and zero-point Energies -545.460438 Eh
Sum of electronic and thermal Energies -545.450791 Eh
Sum of electronic and thermal Enthalpies -545.449847 Eh
Sum of electronic and thermal Free Energies -545.498851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5767 -0.4242 -0.0178 10.5852

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.9506 -47.8541 -62.1548 0.0327 2.0050 0.7739

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