GENERAL INFO

Title: /vacuum/complexes nh2ircoph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 8 Ir 1 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -960.062466532 Eh
Zero-point correction 0.090380 Eh
Thermal correction to Energy 0.101650 Eh
Thermal correction to Enthalpy 0.102594 Eh
Thermal correction to Gibbs Free Energy 0.050956 Eh
Sum of electronic and zero-point Energies -959.972086 Eh
Sum of electronic and thermal Energies -959.960817 Eh
Sum of electronic and thermal Enthalpies -959.959873 Eh
Sum of electronic and thermal Free Energies -960.011510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 -1.7515 0.5434 1.8338

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2347 -78.9267 -75.0109 0.0102 0.0184 -1.6651

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