GENERAL INFO

Title: /vacuum/complexes ncsircoph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 6 Ir 1 N 1 O 1 P 2 S 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1395.18879584 Eh
Zero-point correction 0.075929 Eh
Thermal correction to Energy 0.088873 Eh
Thermal correction to Enthalpy 0.089817 Eh
Thermal correction to Gibbs Free Energy 0.032115 Eh
Sum of electronic and zero-point Energies -1395.112867 Eh
Sum of electronic and thermal Energies -1395.099923 Eh
Sum of electronic and thermal Enthalpies -1395.098978 Eh
Sum of electronic and thermal Free Energies -1395.156681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6838 -0.0010 -0.0001 4.6838

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7056 -65.6402 -89.2200 -0.0118 -0.0003 0.0000

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