GENERAL INFO

Title: /vacuum/complexes clircoph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 6 Cl 1 Ir 1 O 1 P 2
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1364.35752928 Eh
Zero-point correction 0.066663 Eh
Thermal correction to Energy 0.077323 Eh
Thermal correction to Enthalpy 0.078267 Eh
Thermal correction to Gibbs Free Energy 0.027806 Eh
Sum of electronic and zero-point Energies -1364.290866 Eh
Sum of electronic and thermal Energies -1364.280206 Eh
Sum of electronic and thermal Enthalpies -1364.279262 Eh
Sum of electronic and thermal Free Energies -1364.329724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 1.6836 0.0002 1.6836

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2636 -93.7432 -77.8153 -0.0280 -0.0001 -0.0002

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