GENERAL INFO

Title: /vacuum/complexes sircoph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 6 Ir 1 O 1 P 2 S 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: -1302.37349371 Eh
Zero-point correction 0.065654 Eh
Thermal correction to Energy 0.076050 Eh
Thermal correction to Enthalpy 0.076994 Eh
Thermal correction to Gibbs Free Energy 0.027395 Eh
Sum of electronic and zero-point Energies -1302.307840 Eh
Sum of electronic and thermal Energies -1302.297444 Eh
Sum of electronic and thermal Enthalpies -1302.296500 Eh
Sum of electronic and thermal Free Energies -1302.346099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0029 3.4480 0.0003 3.4480

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9367 -119.9549 -86.8700 -0.0292 0.0000 -0.0007

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