GENERAL INFO

Title: /vacuum/complexes fenilcloso3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 4 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: -1007.31942519 Eh
Zero-point correction 0.090300 Eh
Thermal correction to Energy 0.100897 Eh
Thermal correction to Enthalpy 0.101841 Eh
Thermal correction to Gibbs Free Energy 0.051004 Eh
Sum of electronic and zero-point Energies -1007.229125 Eh
Sum of electronic and thermal Energies -1007.218528 Eh
Sum of electronic and thermal Enthalpies -1007.217584 Eh
Sum of electronic and thermal Free Energies -1007.268421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9921 0.0004 -0.3860 5.0070

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1504 -73.4371 -87.5574 0.0014 -0.4796 -0.0003

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