GENERAL INFO

Title: /vacuum/complexes nhcircoph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 10 Ir 1 N 2 O 1 P 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1130.15701136 Eh
Zero-point correction 0.139914 Eh
Thermal correction to Energy 0.153895 Eh
Thermal correction to Enthalpy 0.154839 Eh
Thermal correction to Gibbs Free Energy 0.095125 Eh
Sum of electronic and zero-point Energies -1130.017097 Eh
Sum of electronic and thermal Energies -1130.003117 Eh
Sum of electronic and thermal Enthalpies -1130.002172 Eh
Sum of electronic and thermal Free Energies -1130.061887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6344 -0.0001 0.0002 6.6344

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4834 -66.7887 -78.2505 0.0007 -0.0002 0.0015

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